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[ 2025 ]
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2025[ to top ]

Probing plexciton dynamics with higher-order spectroscopy. Büttner, Simon; Philipp, Luca Nils; Lüttig, Julian; Rödel, Maximilian; Hensen, Matthias; Pflaum, Jens; Mitric, Roland; Brixner, Tobias. In The Journal of Chemical Physics, 163(4). AIP Publishing, 2025.
- [ BibTeX ]
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@article{B_ttner_2025, author = {Büttner, Simon and Philipp, Luca Nils and Lüttig, Julian and Rödel, Maximilian and Hensen, Matthias and Pflaum, Jens and Mitric, Roland and Brixner, Tobias}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {07}, number = 4, publisher = {AIP Publishing}, title = {Probing plexciton dynamics with higher-order spectroscopy}, volume = 163, year = 2025 }

%0 Journal Article %1 B_ttner_2025 %A Büttner, Simon %A Philipp, Luca Nils %A Lüttig, Julian %A Rödel, Maximilian %A Hensen, Matthias %A Pflaum, Jens %A Mitric, Roland %A Brixner, Tobias %D 2025 %I AIP Publishing %J The Journal of Chemical Physics %N 4 %R 10.1063/5.0278118 %T Probing plexciton dynamics with higher-order spectroscopy %U http://dx.doi.org/10.1063/5.0278118 %V 163
DIALECT, a Software Package for Exciton Spectra and Dynamics in Large Molecular Assemblies from Weak to Strong Light–Matter Coupling Regimes. Einsele, Richard; Miao, Xincheng; Philipp, Luca Nils; Mitrić, Roland. In The Journal of Physical Chemistry A, 129(30), pp. 6994–7007. American Chemical Society (ACS), 2025.
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@article{Einsele_2025, author = {Einsele, Richard and Miao, Xincheng and Philipp, Luca Nils and Mitrić, Roland}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {07}, number = 30, pages = {6994–7007}, publisher = {American Chemical Society (ACS)}, title = {DIALECT, a Software Package for Exciton Spectra and Dynamics in Large Molecular Assemblies from Weak to Strong Light–Matter Coupling Regimes}, volume = 129, year = 2025 }

%0 Journal Article %1 Einsele_2025 %A Einsele, Richard %A Miao, Xincheng %A Philipp, Luca Nils %A Mitrić, Roland %D 2025 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 30 %P 6994–7007 %R 10.1021/acs.jpca.5c03307 %T DIALECT, a Software Package for Exciton Spectra and Dynamics in Large Molecular Assemblies from Weak to Strong Light–Matter Coupling Regimes %U http://dx.doi.org/10.1021/acs.jpca.5c03307 %V 129
The Electronic Structure of the Superatom Au₃⁺.. Kavka, Nikita; Förstel, Marko; Pollow, Kai; Studemund, Taarna; Mitric, Roland; Dopfer, Otto. In Journal of the American Chemical Society. American Chemical Society (ACS), 2025.
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@article{Kavka_2025, author = {Kavka, Nikita and Förstel, Marko and Pollow, Kai and Studemund, Taarna and Mitric, Roland and Dopfer, Otto}, journal = {Journal of the American Chemical Society}, keywords = {mitric}, month = {07}, publisher = {American Chemical Society (ACS)}, title = {The Electronic Structure of the Superatom Au3+}, year = 2025 }

%0 Journal Article %1 Kavka_2025 %A Kavka, Nikita %A Förstel, Marko %A Pollow, Kai %A Studemund, Taarna %A Mitric, Roland %A Dopfer, Otto %D 2025 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %R 10.1021/jacs.5c09486 %T The Electronic Structure of the Superatom Au3+ %U http://dx.doi.org/10.1021/jacs.5c09486

2024[ to top ]

FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime. Einsele, Richard; Philipp, Luca Nils; Mitrić, Roland. In The Journal of Chemical Physics, 161(15). AIP Publishing, 2024.
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@article{Einsele_2024, author = {Einsele, Richard and Philipp, Luca Nils and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 10, number = 15, publisher = {AIP Publishing}, title = {FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime}, volume = 161, year = 2024 }

%0 Journal Article %1 Einsele_2024 %A Einsele, Richard %A Philipp, Luca Nils %A Mitrić, Roland %D 2024 %I AIP Publishing %J The Journal of Chemical Physics %N 15 %R 10.1063/5.0231191 %T FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime %U http://dx.doi.org/10.1063/5.0231191 %V 161
Nonadiabatic Exciton Dynamics and Energy Gradients in the Framework of FMO-LC-TDDFTB. Einsele, Richard; Mitrić, Roland. In Journal of Chemical Theory and Computation, 20(15), pp. 6587–6603. American Chemical Society (ACS), 2024.
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@article{Einsele_2024, author = {Einsele, Richard and Mitrić, Roland}, journal = {Journal of Chemical Theory and Computation}, keywords = {mitric}, month = {07}, number = 15, pages = {6587–6603}, publisher = {American Chemical Society (ACS)}, title = {Nonadiabatic Exciton Dynamics and Energy Gradients in the Framework of FMO-LC-TDDFTB}, volume = 20, year = 2024 }

%0 Journal Article %1 Einsele_2024 %A Einsele, Richard %A Mitrić, Roland %D 2024 %I American Chemical Society (ACS) %J Journal of Chemical Theory and Computation %N 15 %P 6587–6603 %R 10.1021/acs.jctc.4c00539 %T Nonadiabatic Exciton Dynamics and Energy Gradients in the Framework of FMO-LC-TDDFTB %U http://dx.doi.org/10.1021/acs.jctc.4c00539 %V 20
Onset of spin entanglement in doped carbon nanotubes studied by EPR. Sperlich, Andreas; Eckstein, Klaus H.; Oberndorfer, Florian; Sturdza, Bernd K.; Auth, Michael; Dyakonov, Vladimir; Mitric, Roland; Hertel, Tobias. In The Journal of Chemical Physics, 160(23). AIP Publishing, 2024.
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@article{Sperlich_2024, author = {Sperlich, Andreas and Eckstein, Klaus H. and Oberndorfer, Florian and Sturdza, Bernd K. and Auth, Michael and Dyakonov, Vladimir and Mitric, Roland and Hertel, Tobias}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {06}, number = 23, publisher = {AIP Publishing}, title = {Onset of spin entanglement in doped carbon nanotubes studied by EPR}, volume = 160, year = 2024 }

%0 Journal Article %1 Sperlich_2024 %A Sperlich, Andreas %A Eckstein, Klaus H. %A Oberndorfer, Florian %A Sturdza, Bernd K. %A Auth, Michael %A Dyakonov, Vladimir %A Mitric, Roland %A Hertel, Tobias %D 2024 %I AIP Publishing %J The Journal of Chemical Physics %N 23 %R 10.1063/5.0207502 %T Onset of spin entanglement in doped carbon nanotubes studied by EPR %U http://dx.doi.org/10.1063/5.0207502 %V 160
Full Electron Delocalization across the Cluster in 1,12-bisBMes2-p-carborane Radical Anion. Wu, Lin; Zhang, Xinning; Moos, Michael; Krummenacher, Ivo; Dietz, Maximilian; Jayaraman, Arumugam; Bertermann, Rüdiger; Ye, Qing; Finze, Maik; Wenzel, Michael; Mitric, Roland; Lambert, Christoph; Braunschweig, Holger; Ji, Lei. In Journal of the American Chemical Society, 146(26), pp. 17956–17963. American Chemical Society (ACS), 2024.
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@article{Wu_2024, author = {Wu, Lin and Zhang, Xinning and Moos, Michael and Krummenacher, Ivo and Dietz, Maximilian and Jayaraman, Arumugam and Bertermann, Rüdiger and Ye, Qing and Finze, Maik and Wenzel, Michael and Mitric, Roland and Lambert, Christoph and Braunschweig, Holger and Ji, Lei}, journal = {Journal of the American Chemical Society}, keywords = {mitric}, month = {06}, number = 26, pages = {17956–17963}, publisher = {American Chemical Society (ACS)}, title = {Full Electron Delocalization across the Cluster in 1,12-bisBMes2-p-carborane Radical Anion}, volume = 146, year = 2024 }

%0 Journal Article %1 Wu_2024 %A Wu, Lin %A Zhang, Xinning %A Moos, Michael %A Krummenacher, Ivo %A Dietz, Maximilian %A Jayaraman, Arumugam %A Bertermann, Rüdiger %A Ye, Qing %A Finze, Maik %A Wenzel, Michael %A Mitric, Roland %A Lambert, Christoph %A Braunschweig, Holger %A Ji, Lei %D 2024 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 26 %P 17956–17963 %R 10.1021/jacs.4c03873 %T Full Electron Delocalization across the Cluster in 1,12-bisBMes2-p-carborane Radical Anion %U http://dx.doi.org/10.1021/jacs.4c03873 %V 146
A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone. Miao, Xincheng; Diemer, Kira; Mitrić, Roland. In The Journal of Chemical Physics, 160(12). AIP Publishing, 2024.
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@article{Miao_2024, author = {Miao, Xincheng and Diemer, Kira and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {03}, number = 12, publisher = {AIP Publishing}, title = {A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone}, volume = 160, year = 2024 }

%0 Journal Article %1 Miao_2024 %A Miao, Xincheng %A Diemer, Kira %A Mitrić, Roland %D 2024 %I AIP Publishing %J The Journal of Chemical Physics %N 12 %R 10.1063/5.0197768 %T A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone %U http://dx.doi.org/10.1063/5.0197768 %V 160
Conformational preferences of modified nucleobases in RNA aptamers and their effect on Förster resonant energy transfer. Fischermeier, David; Steinmetzger, Christian; Höbartner, Claudia; Mitrić, Roland. In Phys. Chem. Chem. Phys., 26(1), pp. 241–248. The Royal Society of Chemistry, 2024.
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@article{D3CP04704K, abstract = {Förster resonant energy transfer (FRET) can be utilized in the study of tertiary structures of RNA aptamers{,} which bind specific fluorophoric ligands to form a fluorogenic aptamer complex. By introducing the emissive nucleobase analog 4-cyanoindole into the fluorogenic Chili RNA aptamer a FRET pair was established. The interpretation of studies aiming to investigate those tertiary structures using FRET{,} however{,} relies on prior knowledge about conformational properties of the nucleobase{,} which govern exciton transfer capabilities. Herein we employed classical molecular dynamics combined with Förster exciton theory to elucidate the preferred orientation relative to proximate bases and the influence on exciton transfer efficiency in multiple substitution sites. We did this by comparing the chromophoric distances emergent from MD simulations with experimental FRET data based on structural data of the native aptamer. We present the outlined methodology as a means to reliably evaluate future nucleobase analogue candidates in terms of their structural behavior and emergent exciton transfer properties as exemplified in the study of the preferred orientation of 4-cyanoindole in the Chili RNA aptamer.}, author = {Fischermeier, David and Steinmetzger, Christian and Höbartner, Claudia and Mitrić, Roland}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 1, pages = {241-248}, publisher = {The Royal Society of Chemistry}, title = {Conformational preferences of modified nucleobases in RNA aptamers and their effect on Förster resonant energy transfer}, volume = 26, year = 2024 }

%0 Journal Article %1 D3CP04704K %A Fischermeier, David %A Steinmetzger, Christian %A Höbartner, Claudia %A Mitrić, Roland %D 2024 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 1 %P 241-248 %R 10.1039/D3CP04704K %T Conformational preferences of modified nucleobases in RNA aptamers and their effect on Förster resonant energy transfer %U http://dx.doi.org/10.1039/D3CP04704K %V 26 %X Förster resonant energy transfer (FRET) can be utilized in the study of tertiary structures of RNA aptamers, which bind specific fluorophoric ligands to form a fluorogenic aptamer complex. By introducing the emissive nucleobase analog 4-cyanoindole into the fluorogenic Chili RNA aptamer a FRET pair was established. The interpretation of studies aiming to investigate those tertiary structures using FRET, however, relies on prior knowledge about conformational properties of the nucleobase, which govern exciton transfer capabilities. Herein we employed classical molecular dynamics combined with Förster exciton theory to elucidate the preferred orientation relative to proximate bases and the influence on exciton transfer efficiency in multiple substitution sites. We did this by comparing the chromophoric distances emergent from MD simulations with experimental FRET data based on structural data of the native aptamer. We present the outlined methodology as a means to reliably evaluate future nucleobase analogue candidates in terms of their structural behavior and emergent exciton transfer properties as exemplified in the study of the preferred orientation of 4-cyanoindole in the Chili RNA aptamer.
Simulation of exciton spectra in disordered supramolecular polymers: exciton localization in cisoid indolenine squaraine hexamers. Fischermeier, David; Turkin, Arthur; Selby, Joshua; Lambert, Christoph; Mitrić, Roland. In Phys. Chem. Chem. Phys., 26(1), pp. 219–229. The Royal Society of Chemistry, 2024.
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@article{D3CP04557A, abstract = {In order to understand the effects of disorder and defects in oligomers and polymers on the localization of excitons{,} we investigated the spectral properties of the squaraine B hexamer using long range corrected tight-binding TDDFT (lc-TDDFTB) and Frenkel-exciton model based calculations. Employing classical molecular dynamics{,} the cisoid indolenine squaraine hexamers helix was propagated in DCM and acetone to obtain ensembles of realistic structures{,} which naturally exhibit considerable disorder. The trajectories together with several model squaraine systems were studied to show the profound effects of disorder in the superstructure and disorder of the local monomer geometry on optical properties like absorption and exciton localization. We further compared lc-TDDFTB and exciton theory derived spectral data to related experimental data on absorption{,} exciton transfer and localization in squaraine polymers and oligomers.}, author = {Fischermeier, David and Turkin, Arthur and Selby, Joshua and Lambert, Christoph and Mitrić, Roland}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 1, pages = {219-229}, publisher = {The Royal Society of Chemistry}, title = {Simulation of exciton spectra in disordered supramolecular polymers: exciton localization in cisoid indolenine squaraine hexamers}, volume = 26, year = 2024 }

%0 Journal Article %1 D3CP04557A %A Fischermeier, David %A Turkin, Arthur %A Selby, Joshua %A Lambert, Christoph %A Mitrić, Roland %D 2024 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 1 %P 219-229 %R 10.1039/D3CP04557A %T Simulation of exciton spectra in disordered supramolecular polymers: exciton localization in cisoid indolenine squaraine hexamers %U http://dx.doi.org/10.1039/D3CP04557A %V 26 %X In order to understand the effects of disorder and defects in oligomers and polymers on the localization of excitons, we investigated the spectral properties of the squaraine B hexamer using long range corrected tight-binding TDDFT (lc-TDDFTB) and Frenkel-exciton model based calculations. Employing classical molecular dynamics, the cisoid indolenine squaraine hexamers helix was propagated in DCM and acetone to obtain ensembles of realistic structures, which naturally exhibit considerable disorder. The trajectories together with several model squaraine systems were studied to show the profound effects of disorder in the superstructure and disorder of the local monomer geometry on optical properties like absorption and exciton localization. We further compared lc-TDDFTB and exciton theory derived spectral data to related experimental data on absorption, exciton transfer and localization in squaraine polymers and oligomers.
Anisotropic Photophysical Properties of Plexcitons in Strongly Coupled Metal–Organic Thin Films. Rödel, Maximilian; Philipp, Luca Nils; Kim, Jin Hong; Lehmann, Matthias; Stolte, Matthias; Mitric, Roland; Würthner, Frank; Pflaum, Jens. In ACS Photonics, 12(1), pp. 107–117. American Chemical Society (ACS), 2024.
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@article{R_del_2024, author = {Rödel, Maximilian and Philipp, Luca Nils and Kim, Jin Hong and Lehmann, Matthias and Stolte, Matthias and Mitric, Roland and Würthner, Frank and Pflaum, Jens}, journal = {ACS Photonics}, keywords = {mitric}, month = 12, number = 1, pages = {107–117}, publisher = {American Chemical Society (ACS)}, title = {Anisotropic Photophysical Properties of Plexcitons in Strongly Coupled Metal–Organic Thin Films}, volume = 12, year = 2024 }

%0 Journal Article %1 R_del_2024 %A Rödel, Maximilian %A Philipp, Luca Nils %A Kim, Jin Hong %A Lehmann, Matthias %A Stolte, Matthias %A Mitric, Roland %A Würthner, Frank %A Pflaum, Jens %D 2024 %I American Chemical Society (ACS) %J ACS Photonics %N 1 %P 107–117 %R 10.1021/acsphotonics.4c01219 %T Anisotropic Photophysical Properties of Plexcitons in Strongly Coupled Metal–Organic Thin Films %U http://dx.doi.org/10.1021/acsphotonics.4c01219 %V 12

2023[ to top ]

Internal conversion rates from the extended thawed Gaussian approximation: Theory and validation. Wenzel, Michael; Mitric, Roland. In The Journal of Chemical Physics, 158(3). AIP Publishing, 2023.
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@article{Wenzel_2023, author = {Wenzel, Michael and Mitric, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {01}, number = 3, publisher = {AIP Publishing}, title = {Internal conversion rates from the extended thawed Gaussian approximation: Theory and validation}, volume = 158, year = 2023 }

%0 Journal Article %1 Wenzel_2023 %A Wenzel, Michael %A Mitric, Roland %D 2023 %I AIP Publishing %J The Journal of Chemical Physics %N 3 %R 10.1063/5.0130340 %T Internal conversion rates from the extended thawed Gaussian approximation: Theory and validation %U http://dx.doi.org/10.1063/5.0130340 %V 158
Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems. Einsele, Richard; Hoche, Joscha; Mitrić, Roland. In The Journal of Chemical Physics, 158(4). AIP Publishing, 2023.
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@article{Einsele_2023, author = {Einsele, Richard and Hoche, Joscha and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {01}, number = 4, publisher = {AIP Publishing}, title = {Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems}, volume = 158, year = 2023 }

%0 Journal Article %1 Einsele_2023 %A Einsele, Richard %A Hoche, Joscha %A Mitrić, Roland %D 2023 %I AIP Publishing %J The Journal of Chemical Physics %N 4 %R 10.1063/5.0136844 %T Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems %U http://dx.doi.org/10.1063/5.0136844 %V 158
Quantum–classical dynamics of vibration-induced autoionization in molecules. Issler, Kevin; Mitrić, Roland; Petersen, Jens. In The Journal of Chemical Physics, 158(3). AIP Publishing, 2023.
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@article{Issler_2023, author = {Issler, Kevin and Mitrić, Roland and Petersen, Jens}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {01}, number = 3, publisher = {AIP Publishing}, title = {Quantum–classical dynamics of vibration-induced autoionization in molecules}, volume = 158, year = 2023 }

%0 Journal Article %1 Issler_2023 %A Issler, Kevin %A Mitrić, Roland %A Petersen, Jens %D 2023 %I AIP Publishing %J The Journal of Chemical Physics %N 3 %R 10.1063/5.0135392 %T Quantum–classical dynamics of vibration-induced autoionization in molecules %U http://dx.doi.org/10.1063/5.0135392 %V 158
Aggregation‐Induced Emission in a Flexible Phosphine Oxide and its Zn(II) Complexes—A Simple Approach to Blue Luminescent Materials. Kirst, Christin; Knechtel, Fabian; Gensler, Manuel; Fischermeier, David; Petersen, Jens; Danaf, Nader A.; Tietze, Jonathan; Wedel, Armin; Lamb, Don C.; Mitrić, Roland; Karaghiosoff, Konstantin. In Advanced Functional Materials, 33(13). Wiley, 2023.
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@article{Kirst_2023, author = {Kirst, Christin and Knechtel, Fabian and Gensler, Manuel and Fischermeier, David and Petersen, Jens and Danaf, Nader A. and Tietze, Jonathan and Wedel, Armin and Lamb, Don C. and Mitrić, Roland and Karaghiosoff, Konstantin}, journal = {Advanced Functional Materials}, keywords = {mitric}, month = {01}, number = 13, publisher = {Wiley}, title = {Aggregation‐Induced Emission in a Flexible Phosphine Oxide and its Zn(II) Complexes—A Simple Approach to Blue Luminescent Materials}, volume = 33, year = 2023 }

%0 Journal Article %1 Kirst_2023 %A Kirst, Christin %A Knechtel, Fabian %A Gensler, Manuel %A Fischermeier, David %A Petersen, Jens %A Danaf, Nader A. %A Tietze, Jonathan %A Wedel, Armin %A Lamb, Don C. %A Mitrić, Roland %A Karaghiosoff, Konstantin %D 2023 %I Wiley %J Advanced Functional Materials %N 13 %R 10.1002/adfm.202212436 %T Aggregation‐Induced Emission in a Flexible Phosphine Oxide and its Zn(II) Complexes—A Simple Approach to Blue Luminescent Materials %U http://dx.doi.org/10.1002/adfm.202212436 %V 33
Time-resolved photoelectron spectroscopy of 4-(dimethylamino)benzethyne – an experimental and computational study. Issler, Kevin; Sturm, Floriane; Petersen, Jens; Flock, Marco; Mitrić, Roland; Fischer, Ingo; Barreau, Lou; Poisson, Lionel. In Phys. Chem. Chem. Phys., 25(14), pp. 9837–9845. The Royal Society of Chemistry, 2023.
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@article{D3CP00309D, abstract = {We investigated the excited-state dynamics of 4-(dimethylamino)benzethyne (4-DMABE) in a combined theoretical and experimental study using surface-hopping simulations and time-resolved ionisation experiments. The simulations predict a decay of the initially excited S2 state into the S1 state in only a few femtoseconds{,} inducing a subsequent partial twist of the dimethylamino group within ∼100 fs. This leads to drastically reduced Franck–Condon factors for the ionisation transition to the cationic ground state{,} thus inhibiting the effective ionisation of the molecule{,} which leads to a vanishing photoelectron signal on a similar timescale as observed in our time-resolved photoelectron spectra. From the phototoelectron spectra{,} an adiabatic ionisation energy of 7.17 ± 0.02 eV was determined. The experimental decays match the theoretical predictions very well and the combination of both reveals the electronic characteristics of the molecule{,} namely the role of intramolecular charge transfer (ICT) states in the deactivation pathway of electronically excited 4-DMABE.}, author = {Issler, Kevin and Sturm, Floriane and Petersen, Jens and Flock, Marco and Mitrić, Roland and Fischer, Ingo and Barreau, Lou and Poisson, Lionel}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 14, pages = {9837-9845}, publisher = {The Royal Society of Chemistry}, title = {Time-resolved photoelectron spectroscopy of 4-(dimethylamino)benzethyne – an experimental and computational study}, volume = 25, year = 2023 }

%0 Journal Article %1 D3CP00309D %A Issler, Kevin %A Sturm, Floriane %A Petersen, Jens %A Flock, Marco %A Mitrić, Roland %A Fischer, Ingo %A Barreau, Lou %A Poisson, Lionel %D 2023 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 14 %P 9837-9845 %R 10.1039/D3CP00309D %T Time-resolved photoelectron spectroscopy of 4-(dimethylamino)benzethyne – an experimental and computational study %U http://dx.doi.org/10.1039/D3CP00309D %V 25 %X We investigated the excited-state dynamics of 4-(dimethylamino)benzethyne (4-DMABE) in a combined theoretical and experimental study using surface-hopping simulations and time-resolved ionisation experiments. The simulations predict a decay of the initially excited S2 state into the S1 state in only a few femtoseconds, inducing a subsequent partial twist of the dimethylamino group within ∼100 fs. This leads to drastically reduced Franck–Condon factors for the ionisation transition to the cationic ground state, thus inhibiting the effective ionisation of the molecule, which leads to a vanishing photoelectron signal on a similar timescale as observed in our time-resolved photoelectron spectra. From the phototoelectron spectra, an adiabatic ionisation energy of 7.17 ± 0.02 eV was determined. The experimental decays match the theoretical predictions very well and the combination of both reveals the electronic characteristics of the molecule, namely the role of intramolecular charge transfer (ICT) states in the deactivation pathway of electronically excited 4-DMABE.
Ultrafast Ring Closure Reaction of Gaseous cis-Stilbene from S1(ππ*). Karashima, Shutaro; Miao, Xincheng; Kanayama, Akio; Yamamoto, Yo-ichi; Nishitani, Junichi; Kavka, Nikita; Mitric, Roland; Suzuki, Toshinori. In Journal of the American Chemical Society, 145(6), pp. 3283–3288. American Chemical Society (ACS), 2023.
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@article{Karashima_2023, author = {Karashima, Shutaro and Miao, Xincheng and Kanayama, Akio and Yamamoto, Yo-ichi and Nishitani, Junichi and Kavka, Nikita and Mitric, Roland and Suzuki, Toshinori}, journal = {Journal of the American Chemical Society}, keywords = {suzuki}, month = {02}, number = 6, pages = {3283–3288}, publisher = {American Chemical Society (ACS)}, title = {Ultrafast Ring Closure Reaction of Gaseous cis-Stilbene from S1(ππ*)}, volume = 145, year = 2023 }

%0 Journal Article %1 Karashima_2023 %A Karashima, Shutaro %A Miao, Xincheng %A Kanayama, Akio %A Yamamoto, Yo-ichi %A Nishitani, Junichi %A Kavka, Nikita %A Mitric, Roland %A Suzuki, Toshinori %D 2023 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 6 %P 3283–3288 %R 10.1021/jacs.2c12266 %T Ultrafast Ring Closure Reaction of Gaseous cis-Stilbene from S1(ππ*) %U http://dx.doi.org/10.1021/jacs.2c12266 %V 145
HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules. Issler, Kevin; Mitrić, Roland; Petersen, Jens. In The Journal of Chemical Physics, 159(13). AIP Publishing, 2023.
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@article{Issler_2023, author = {Issler, Kevin and Mitrić, Roland and Petersen, Jens}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 10, number = 13, publisher = {AIP Publishing}, title = {HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules}, volume = 159, year = 2023 }

%0 Journal Article %1 Issler_2023 %A Issler, Kevin %A Mitrić, Roland %A Petersen, Jens %D 2023 %I AIP Publishing %J The Journal of Chemical Physics %N 13 %R 10.1063/5.0167412 %T HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules %U http://dx.doi.org/10.1063/5.0167412 %V 159
A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion. Issler, Kevin; Mitric, Roland; Petersen, Jens. In Theoretical Chemistry Accounts, 142(12), p. 123. 2023.
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@article{Issler2023, abstract = {In this study, we investigate the autodetachment dynamics of the 1-nitropropane anion after vibrational excitation of the energetically lowest C–H stretching mode using our recently developed extended quantum classical surface hopping approach including the detachment continuum. Therein the detachment from an electronic bound anion state is treated as a nonadiabatic transition into discretized detachment continuum states for an ensemble of classical nuclear trajectories propagated on quantum mechanical potential energy surfaces. The initial ensemble is obtained by sampling a phase space distribution accounting for the vibrational excitation of the C–H stretching mode of the molecule to match the experimental conditions. The simulated kinetic energy distribution of the ejected electrons reproduces characteristic features of the available experimental data. Analysis of the nuclear dynamics points out that the approach to neutral-like geometries with decreased pyramidalization angle of the NO{\$}{\$}{\_}2{\$}{\$}group and reduced the N–O bond lengths are the crucial factors enhancing the ultrafast autodetachment process in vibrationally excited 1-nitropropane. This is facilitated when the dipole-bound first excited state of the anion is populated, which is structurally similar to the neutral system. Although only a small transient population of this state is observed, it acts as an efficient doorway to the detachment continuum and is responsible for a significant amount of the ejected electrons.}, author = {Issler, Kevin and Mitric, Roland and Petersen, Jens}, journal = {Theoretical Chemistry Accounts}, keywords = {mitric}, month = 11, number = 12, pages = 123, title = {A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion}, volume = 142, year = 2023 }

%0 Journal Article %1 Issler2023 %A Issler, Kevin %A Mitric, Roland %A Petersen, Jens %D 2023 %J Theoretical Chemistry Accounts %N 12 %P 123 %R 10.1007/s00214-023-03063-z %T A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion %U https://doi.org/10.1007/s00214-023-03063-z %V 142 %X In this study, we investigate the autodetachment dynamics of the 1-nitropropane anion after vibrational excitation of the energetically lowest C--H stretching mode using our recently developed extended quantum classical surface hopping approach including the detachment continuum. Therein the detachment from an electronic bound anion state is treated as a nonadiabatic transition into discretized detachment continuum states for an ensemble of classical nuclear trajectories propagated on quantum mechanical potential energy surfaces. The initial ensemble is obtained by sampling a phase space distribution accounting for the vibrational excitation of the C--H stretching mode of the molecule to match the experimental conditions. The simulated kinetic energy distribution of the ejected electrons reproduces characteristic features of the available experimental data. Analysis of the nuclear dynamics points out that the approach to neutral-like geometries with decreased pyramidalization angle of the NO{\$$}{\$$}{\_}2{\$$}{\$$}group and reduced the N--O bond lengths are the crucial factors enhancing the ultrafast autodetachment process in vibrationally excited 1-nitropropane. This is facilitated when the dipole-bound first excited state of the anion is populated, which is structurally similar to the neutral system. Although only a small transient population of this state is observed, it acts as an efficient doorway to the detachment continuum and is responsible for a significant amount of the ejected electrons.
Prediction of fluorescence quantum yields using the extended thawed Gaussian approximation. Wenzel, Michael; Mitric, Roland. In The Journal of Chemical Physics, 159(23). AIP Publishing, 2023.
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@article{Wenzel_2023, author = {Wenzel, Michael and Mitric, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 12, number = 23, publisher = {AIP Publishing}, title = {Prediction of fluorescence quantum yields using the extended thawed Gaussian approximation}, volume = 159, year = 2023 }

%0 Journal Article %1 Wenzel_2023 %A Wenzel, Michael %A Mitric, Roland %D 2023 %I AIP Publishing %J The Journal of Chemical Physics %N 23 %R 10.1063/5.0178106 %T Prediction of fluorescence quantum yields using the extended thawed Gaussian approximation %U http://dx.doi.org/10.1063/5.0178106 %V 159
Chiroptical Properties of Planar Benzobisthiazole-Bridged Squaraine Dimers. Freytag, Emely; Kreimendahl, Lasse; Holzapfel, Marco; Petersen, Jens; Lackinger, Heiko; Stolte, Matthias; Würthner, Frank; Mitric, Roland; Lambert, Christoph. In The Journal of Organic Chemistry, 88(15), pp. 10777–10788. American Chemical Society (ACS), 2023.
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@article{Freytag_2023, author = {Freytag, Emely and Kreimendahl, Lasse and Holzapfel, Marco and Petersen, Jens and Lackinger, Heiko and Stolte, Matthias and Würthner, Frank and Mitric, Roland and Lambert, Christoph}, journal = {The Journal of Organic Chemistry}, keywords = {kreimendahl}, month = {07}, number = 15, pages = {10777–10788}, publisher = {American Chemical Society (ACS)}, title = {Chiroptical Properties of Planar Benzobisthiazole-Bridged Squaraine Dimers}, volume = 88, year = 2023 }

%0 Journal Article %1 Freytag_2023 %A Freytag, Emely %A Kreimendahl, Lasse %A Holzapfel, Marco %A Petersen, Jens %A Lackinger, Heiko %A Stolte, Matthias %A Würthner, Frank %A Mitric, Roland %A Lambert, Christoph %D 2023 %I American Chemical Society (ACS) %J The Journal of Organic Chemistry %N 15 %P 10777–10788 %R 10.1021/acs.joc.3c00821 %T Chiroptical Properties of Planar Benzobisthiazole-Bridged Squaraine Dimers %U http://dx.doi.org/10.1021/acs.joc.3c00821 %V 88

2022[ to top ]

Stacking Is Favored over Hydrogen Bonding in Azaphenanthrene Dimers. Miao, Xincheng; Preitschopf, Tobias; Sturm, Floriane; Fischer, Ingo; Lemmens, Alexander K.; Limbacher, Moritz; Mitric, Roland. In The Journal of Physical Chemistry Letters, 13(38), pp. 8939–8944. American Chemical Society (ACS), 2022.
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@article{Miao_2022, author = {Miao, Xincheng and Preitschopf, Tobias and Sturm, Floriane and Fischer, Ingo and Lemmens, Alexander K. and Limbacher, Moritz and Mitric, Roland}, journal = {The Journal of Physical Chemistry Letters}, keywords = {mitric}, month = {09}, number = 38, pages = {8939–8944}, publisher = {American Chemical Society (ACS)}, title = {Stacking Is Favored over Hydrogen Bonding in Azaphenanthrene Dimers}, volume = 13, year = 2022 }

%0 Journal Article %1 Miao_2022 %A Miao, Xincheng %A Preitschopf, Tobias %A Sturm, Floriane %A Fischer, Ingo %A Lemmens, Alexander K. %A Limbacher, Moritz %A Mitric, Roland %D 2022 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry Letters %N 38 %P 8939–8944 %R 10.1021/acs.jpclett.2c02280 %T Stacking Is Favored over Hydrogen Bonding in Azaphenanthrene Dimers %U http://dx.doi.org/10.1021/acs.jpclett.2c02280 %V 13
Transforming Dyes into Fluorophores: Exciton‐Induced Emission with Chain‐like Oligo‐BODIPY Superstructures. Patalag, Lukas J.; Hoche, Joscha; Mitric, Roland; Werz, Daniel B.; Feringa, Ben L. In Angewandte Chemie International Edition, 61(22). Wiley, 2022.
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@article{Patalag_2022, author = {Patalag, Lukas J. and Hoche, Joscha and Mitric, Roland and Werz, Daniel B. and Feringa, Ben L.}, journal = {Angewandte Chemie International Edition}, keywords = {feringa}, month = {03}, number = 22, publisher = {Wiley}, title = {Transforming Dyes into Fluorophores: Exciton‐Induced Emission with Chain‐like Oligo‐BODIPY Superstructures}, volume = 61, year = 2022 }

%0 Journal Article %1 Patalag_2022 %A Patalag, Lukas J. %A Hoche, Joscha %A Mitric, Roland %A Werz, Daniel B. %A Feringa, Ben L. %D 2022 %I Wiley %J Angewandte Chemie International Edition %N 22 %R 10.1002/anie.202116834 %T Transforming Dyes into Fluorophores: Exciton‐Induced Emission with Chain‐like Oligo‐BODIPY Superstructures %U http://dx.doi.org/10.1002/anie.202116834 %V 61
The Role of Molecular Arrangement on the Strongly Coupled Exciton–Plasmon Polariton Dispersion in Metal–Organic Hybrid Structures. Rödel, Maximilian; Lisinetskaya, Polina; Rudloff, Maximilian; Stark, Thomas; Manara, Jochen; Mitric, Roland; Pflaum, Jens. In The Journal of Physical Chemistry C, 126(8), pp. 4163–4171. American Chemical Society (ACS), 2022.
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@article{R_del_2022, author = {Rödel, Maximilian and Lisinetskaya, Polina and Rudloff, Maximilian and Stark, Thomas and Manara, Jochen and Mitric, Roland and Pflaum, Jens}, journal = {The Journal of Physical Chemistry C}, keywords = {mitric}, month = {02}, number = 8, pages = {4163–4171}, publisher = {American Chemical Society (ACS)}, title = {The Role of Molecular Arrangement on the Strongly Coupled Exciton–Plasmon Polariton Dispersion in Metal–Organic Hybrid Structures}, volume = 126, year = 2022 }

%0 Journal Article %1 R_del_2022 %A Rödel, Maximilian %A Lisinetskaya, Polina %A Rudloff, Maximilian %A Stark, Thomas %A Manara, Jochen %A Mitric, Roland %A Pflaum, Jens %D 2022 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry C %N 8 %P 4163–4171 %R 10.1021/acs.jpcc.1c10084 %T The Role of Molecular Arrangement on the Strongly Coupled Exciton–Plasmon Polariton Dispersion in Metal–Organic Hybrid Structures %U http://dx.doi.org/10.1021/acs.jpcc.1c10084 %V 126
(De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments. Titov, Evgenii; Kopp, Tristan; Hoche, Joscha; Humeniuk, Alexander; Mitrić, Roland. In Phys. Chem. Chem. Phys., 24(20), pp. 12136–12148. The Royal Society of Chemistry, 2022.
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@article{D2CP00586G, abstract = {Molecular excitons play a central role in processes of solar energy conversion{,} both natural and artificial. It is therefore no wonder that numerous experimental and theoretical investigations in the last decade{,} employing state-of-the-art spectroscopic techniques and computational methods{,} have been driven by the common aim to unravel exciton dynamics in multichromophoric systems. Theoretically{,} exciton (de)localization and transfer dynamics are most often modelled using either mixed quantum-classical approaches (e.g.{,} trajectory surface hopping) or fully quantum mechanical treatments (either using model diabatic Hamiltonians or direct dynamics). Yet{,} the terms such as “exciton localization” or “exciton transfer” may bear different meanings in different works depending on the method in use (quantum-classical vs. fully quantum). Here{,} we relate different views on exciton (de)localization. For this purpose{,} we perform molecular surface hopping simulations on several tetracene dimers differing by a magnitude of exciton coupling and carry out quantum dynamical as well as surface hopping calculations on a relevant model system. The molecular surface hopping simulations are done using efficient long-range corrected time-dependent density functional tight binding electronic structure method{,} allowing us to gain insight into different regimes of exciton dynamics in the studied systems.}, author = {Titov, Evgenii and Kopp, Tristan and Hoche, Joscha and Humeniuk, Alexander and Mitrić, Roland}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 20, pages = {12136-12148}, publisher = {The Royal Society of Chemistry}, title = {(De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments}, volume = 24, year = 2022 }

%0 Journal Article %1 D2CP00586G %A Titov, Evgenii %A Kopp, Tristan %A Hoche, Joscha %A Humeniuk, Alexander %A Mitrić, Roland %D 2022 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 20 %P 12136-12148 %R 10.1039/D2CP00586G %T (De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments %U http://dx.doi.org/10.1039/D2CP00586G %V 24 %X Molecular excitons play a central role in processes of solar energy conversion, both natural and artificial. It is therefore no wonder that numerous experimental and theoretical investigations in the last decade, employing state-of-the-art spectroscopic techniques and computational methods, have been driven by the common aim to unravel exciton dynamics in multichromophoric systems. Theoretically, exciton (de)localization and transfer dynamics are most often modelled using either mixed quantum-classical approaches (e.g., trajectory surface hopping) or fully quantum mechanical treatments (either using model diabatic Hamiltonians or direct dynamics). Yet, the terms such as “exciton localization” or “exciton transfer” may bear different meanings in different works depending on the method in use (quantum-classical vs. fully quantum). Here, we relate different views on exciton (de)localization. For this purpose, we perform molecular surface hopping simulations on several tetracene dimers differing by a magnitude of exciton coupling and carry out quantum dynamical as well as surface hopping calculations on a relevant model system. The molecular surface hopping simulations are done using efficient long-range corrected time-dependent density functional tight binding electronic structure method, allowing us to gain insight into different regimes of exciton dynamics in the studied systems.
Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide–water by picosecond time-resolved infrared spectroscopy and ab initio molecular dynamics simulations. Miyazaki, Mitsuhiko; Kamiya, Tairiku; Wohlgemuth, Matthias; Chatterjee, Kuntal; Mitrić, Roland; Dopfer, Otto; Fujii, Masaaki. In Phys. Chem. Chem. Phys., 24(1), pp. 73–85. The Royal Society of Chemistry, 2022.
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@article{D1CP03327A, abstract = {A novel time-resolved pump–probe spectroscopic approach that enables to keep high resolution in both the time and energy domain{,} nanosecond excitation–picosecond ionization–picosecond infrared probe (ns–ps–ps TRIR) spectroscopy{,} has been applied to the trans-4-methylformanilide–water (4MetFA–W) cluster. Water migration dynamics from the CO to the NH binding site in a peptide linkage triggered by photoionization of 4MetFA–W is directly monitored by the ps time evolution of IR spectra{,} and the presence of an intermediate state is revealed. The time evolution is analyzed by rate equations based on a four-state model of the migration dynamics. Time constants for the initial to the intermediate and hot product and to the final product are obtained. The acceleration of the dynamics by methyl substitution and the strong contribution of intracluster vibrational energy redistribution in the termination of the solvation dynamics is suggested. This picture is well confirmed by the ab initio on-the-fly molecular dynamics simulations. Vibrational assignments of 4MetFA and 4MetFA–W in the neutral (S0 and S1) and ionic (D0) electronic states measured by ns IR dip and electron-impact IR photodissociation spectroscopy are also discussed prior to the results of time-resolved spectroscopy.}, author = {Miyazaki, Mitsuhiko and Kamiya, Tairiku and Wohlgemuth, Matthias and Chatterjee, Kuntal and Mitrić, Roland and Dopfer, Otto and Fujii, Masaaki}, journal = {Phys. Chem. Chem. Phys.}, keywords = {fujii}, number = 1, pages = {73-85}, publisher = {The Royal Society of Chemistry}, title = {Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide–water by picosecond time-resolved infrared spectroscopy and ab initio molecular dynamics simulations}, volume = 24, year = 2022 }

%0 Journal Article %1 D1CP03327A %A Miyazaki, Mitsuhiko %A Kamiya, Tairiku %A Wohlgemuth, Matthias %A Chatterjee, Kuntal %A Mitrić, Roland %A Dopfer, Otto %A Fujii, Masaaki %D 2022 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 1 %P 73-85 %R 10.1039/D1CP03327A %T Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide–water by picosecond time-resolved infrared spectroscopy and ab initio molecular dynamics simulations %U http://dx.doi.org/10.1039/D1CP03327A %V 24 %X A novel time-resolved pump–probe spectroscopic approach that enables to keep high resolution in both the time and energy domain, nanosecond excitation–picosecond ionization–picosecond infrared probe (ns–ps–ps TRIR) spectroscopy, has been applied to the trans-4-methylformanilide–water (4MetFA–W) cluster. Water migration dynamics from the CO to the NH binding site in a peptide linkage triggered by photoionization of 4MetFA–W is directly monitored by the ps time evolution of IR spectra, and the presence of an intermediate state is revealed. The time evolution is analyzed by rate equations based on a four-state model of the migration dynamics. Time constants for the initial to the intermediate and hot product and to the final product are obtained. The acceleration of the dynamics by methyl substitution and the strong contribution of intracluster vibrational energy redistribution in the termination of the solvation dynamics is suggested. This picture is well confirmed by the ab initio on-the-fly molecular dynamics simulations. Vibrational assignments of 4MetFA and 4MetFA–W in the neutral (S0 and S1) and ionic (D0) electronic states measured by ns IR dip and electron-impact IR photodissociation spectroscopy are also discussed prior to the results of time-resolved spectroscopy.

2021[ to top ]

Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction. Darghouth, Ala Aldin M. H. M.; Casida, Mark E.; Zhu, Xi; Natarajan, Bhaarathi; Su, Haibin; Humeniuk, Alexander; Titov, Evgenii; Miao, Xincheng; Mitrić, Roland. In The Journal of Chemical Physics, 154(5). AIP Publishing, 2021.
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@article{Darghouth_2021, author = {Darghouth, Ala Aldin M. H. M. and Casida, Mark E. and Zhu, Xi and Natarajan, Bhaarathi and Su, Haibin and Humeniuk, Alexander and Titov, Evgenii and Miao, Xincheng and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {02}, number = 5, publisher = {AIP Publishing}, title = {Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction}, volume = 154, year = 2021 }

%0 Journal Article %1 Darghouth_2021 %A Darghouth, Ala Aldin M. H. M. %A Casida, Mark E. %A Zhu, Xi %A Natarajan, Bhaarathi %A Su, Haibin %A Humeniuk, Alexander %A Titov, Evgenii %A Miao, Xincheng %A Mitrić, Roland %D 2021 %I AIP Publishing %J The Journal of Chemical Physics %N 5 %R 10.1063/5.0024559 %T Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction %U http://dx.doi.org/10.1063/5.0024559 %V 154
Excimer formation dynamics in the isolated tetracene dimer. Hoche, Joscha; Flock, Marco; Miao, Xincheng; Philipp, Luca Nils; Wenzel, Michael; Fischer, Ingo; Mitric, Roland. In Chem. Sci., 12(36), pp. 11965–11975. The Royal Society of Chemistry, 2021.
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@article{D1SC03214C, abstract = {The understanding of excimer formation and its interplay with the singlet-correlated triplet pair state 1(TT) is of high significance for the development of efficient organic electronics. Here{,} we study the photoinduced dynamics of the tetracene dimer in the gas phase by time-resolved photoionisation and photoion imaging experiments as well as nonadiabatic dynamics simulations in order to obtain mechanistic insight into the excimer formation dynamics. The experiments are performed using a picosecond laser system for excitation into the S2 state and reveal a biexponential time dependence. The time constants{,} obtained as a function of excess energy{,} lie in the range between ≈10 ps and 100 ps and are assigned to the relaxation of the excimer on the S1 surface and to its deactivation to the ground state. Simulations of the quantum-classical photodynamics are carried out in the frame of the semi-empirical CISD and TD-lc-DFTB methods. Both theoretical approaches reveal a dominating relaxation pathway that is characterised by the formation of a perfectly stacked excimer. TD-lc-DFTB simulations have also uncovered a second relaxation channel into a less stable dimer conformation in the S1 state. Both methods have consistently shown that the electronic and geometric relaxation to the excimer state is completed in less than 10 ps. The inclusion of doubly excited states in the CISD dynamics and their diabatisation further allowed to observe a transient population of the 1(TT) state{,} which{,} however{,} gets depopulated on a timescale of 8 ps{,} leading finally to the trapping in the excimer minimum.}, author = {Hoche, Joscha and Flock, Marco and Miao, Xincheng and Philipp, Luca Nils and Wenzel, Michael and Fischer, Ingo and Mitric, Roland}, journal = {Chem. Sci.}, keywords = {mitric}, number = 36, pages = {11965-11975}, publisher = {The Royal Society of Chemistry}, title = {Excimer formation dynamics in the isolated tetracene dimer}, volume = 12, year = 2021 }

%0 Journal Article %1 D1SC03214C %A Hoche, Joscha %A Flock, Marco %A Miao, Xincheng %A Philipp, Luca Nils %A Wenzel, Michael %A Fischer, Ingo %A Mitric, Roland %D 2021 %I The Royal Society of Chemistry %J Chem. Sci. %N 36 %P 11965-11975 %R 10.1039/D1SC03214C %T Excimer formation dynamics in the isolated tetracene dimer %U http://dx.doi.org/10.1039/D1SC03214C %V 12 %X The understanding of excimer formation and its interplay with the singlet-correlated triplet pair state 1(TT) is of high significance for the development of efficient organic electronics. Here, we study the photoinduced dynamics of the tetracene dimer in the gas phase by time-resolved photoionisation and photoion imaging experiments as well as nonadiabatic dynamics simulations in order to obtain mechanistic insight into the excimer formation dynamics. The experiments are performed using a picosecond laser system for excitation into the S2 state and reveal a biexponential time dependence. The time constants, obtained as a function of excess energy, lie in the range between ≈10 ps and 100 ps and are assigned to the relaxation of the excimer on the S1 surface and to its deactivation to the ground state. Simulations of the quantum-classical photodynamics are carried out in the frame of the semi-empirical CISD and TD-lc-DFTB methods. Both theoretical approaches reveal a dominating relaxation pathway that is characterised by the formation of a perfectly stacked excimer. TD-lc-DFTB simulations have also uncovered a second relaxation channel into a less stable dimer conformation in the S1 state. Both methods have consistently shown that the electronic and geometric relaxation to the excimer state is completed in less than 10 ps. The inclusion of doubly excited states in the CISD dynamics and their diabatisation further allowed to observe a transient population of the 1(TT) state, which, however, gets depopulated on a timescale of 8 ps, leading finally to the trapping in the excimer minimum.
Electronic relaxation of aqueous aminoazobenzenes studied by time-resolved photoelectron spectroscopy and surface hopping TDDFT dynamics calculations. Titov, Evgenii; Hummert, Johan; Ikonnikov, Evgenii; Mitrić, Roland; Kornilov, Oleg. In Faraday Discuss., 228, pp. 226–241. The Royal Society of Chemistry, 2021.
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@article{D0FD00111B, abstract = {Studies of ultrafast relaxation of molecular chromophores are complicated by the fact that most chromophores of biological and technological importance are rather large molecules and are strongly affected by their environment{,} either solvent or a protein cage. Here we present an approach which allows us to follow transient electronic structure of complex photoexcited molecules. We use the method of time-resolved photoelectron spectroscopy in solution to follow relaxation of two prototypical aqueous chromophores{,} Methyl Orange and Metanil Yellow{,} both of which are aminoazobenzene derivatives. Using excitation by 400 nm laser pulses and ionization by wavelength-selected 46.7 nm XUV pulses from high-order harmonic generation we follow relaxation of both molecules via the dark S1 state. The photoelectron spectra yield binding energies of both ground and excited states. We combine the experimental results with surface hopping time-dependent density functional theory (TDDFT) calculations employing B3LYP+D3 and ωB97X−D functionals. The results demonstrate that the method is generally suitable for description of ultrafast dynamics in these molecules and can recover absolute binding energies observed in the experiment. The B3LYP+D3 functional appears to be better suited for these systems{,} especially in the case of Metanil Yellow{,} where it indicates the importance of an intramolecular charge transfer state. Our results pave the way towards quantitative understanding of evolving electronic structure in photo-induced relaxation processes.}, author = {Titov, Evgenii and Hummert, Johan and Ikonnikov, Evgenii and Mitrić, Roland and Kornilov, Oleg}, journal = {Faraday Discuss.}, keywords = {mitric}, pages = {226-241}, publisher = {The Royal Society of Chemistry}, title = {Electronic relaxation of aqueous aminoazobenzenes studied by time-resolved photoelectron spectroscopy and surface hopping TDDFT dynamics calculations}, volume = 228, year = 2021 }

%0 Journal Article %1 D0FD00111B %A Titov, Evgenii %A Hummert, Johan %A Ikonnikov, Evgenii %A Mitrić, Roland %A Kornilov, Oleg %D 2021 %I The Royal Society of Chemistry %J Faraday Discuss. %P 226-241 %R 10.1039/D0FD00111B %T Electronic relaxation of aqueous aminoazobenzenes studied by time-resolved photoelectron spectroscopy and surface hopping TDDFT dynamics calculations %U http://dx.doi.org/10.1039/D0FD00111B %V 228 %X Studies of ultrafast relaxation of molecular chromophores are complicated by the fact that most chromophores of biological and technological importance are rather large molecules and are strongly affected by their environment, either solvent or a protein cage. Here we present an approach which allows us to follow transient electronic structure of complex photoexcited molecules. We use the method of time-resolved photoelectron spectroscopy in solution to follow relaxation of two prototypical aqueous chromophores, Methyl Orange and Metanil Yellow, both of which are aminoazobenzene derivatives. Using excitation by 400 nm laser pulses and ionization by wavelength-selected 46.7 nm XUV pulses from high-order harmonic generation we follow relaxation of both molecules via the dark S1 state. The photoelectron spectra yield binding energies of both ground and excited states. We combine the experimental results with surface hopping time-dependent density functional theory (TDDFT) calculations employing B3LYP+D3 and ωB97X−D functionals. The results demonstrate that the method is generally suitable for description of ultrafast dynamics in these molecules and can recover absolute binding energies observed in the experiment. The B3LYP+D3 functional appears to be better suited for these systems, especially in the case of Metanil Yellow, where it indicates the importance of an intramolecular charge transfer state. Our results pave the way towards quantitative understanding of evolving electronic structure in photo-induced relaxation processes.
Isolated 2-hydroxypyrene and its dimer: a frequency- and time-resolved spectroscopic study. Schmitt, Hans-Christian; Fischer, Ingo; Ji, Lei; Merz, Julia; Marder, Todd B.; Hoche, Joscha; Röhr, Merle I. S.; Mitric, Roland. In New J. Chem., 45(33), pp. 14949–14956. The Royal Society of Chemistry, 2021.
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@article{D0NJ02391D, abstract = {We investigated isolated 2-hydroxypyrene and its dimer in the gas phase by time- and frequency-resolved photoionisation with picosecond time-resolution. The experiments are supported by simulations that include an extensive conformational search based on the machine learning ANI-1ccx neural network potential combined with automatic structure classification using a data clustering algorithm. Vibrationally resolved spectra of the S1 ← S0 and S2 ← S0 transitions are reported which are in very good agreement with the simulated spectra at the TDDFT level. As expected from the molecular orbitals involved in the transitions{,} the red-shifts of the transitions are more pronounced for the S1 state compared to those of unsubstituted pyrene. While a ns-lifetime is observed for the S1 state{,} the lifetime decreases to 3 ps or less for the origin of the S2 state{,} indicating a strong interaction between the two states. For the dimer{,} a slightly V-shaped structure was computed{,} and intermolecular interactions are dominated by dispersion rather than hydrogen-bonding. The highest oscillator strength was computed for the transition to the S4 state{,} which deactivates within 4 ps to a lower-lying excited state.}, author = {Schmitt, Hans-Christian and Fischer, Ingo and Ji, Lei and Merz, Julia and Marder, Todd B. and Hoche, Joscha and Röhr, Merle I. S. and Mitric, Roland}, journal = {New J. Chem.}, keywords = {marder}, number = 33, pages = {14949-14956}, publisher = {The Royal Society of Chemistry}, title = {Isolated 2-hydroxypyrene and its dimer: a frequency- and time-resolved spectroscopic study}, volume = 45, year = 2021 }

%0 Journal Article %1 D0NJ02391D %A Schmitt, Hans-Christian %A Fischer, Ingo %A Ji, Lei %A Merz, Julia %A Marder, Todd B. %A Hoche, Joscha %A Röhr, Merle I. S. %A Mitric, Roland %D 2021 %I The Royal Society of Chemistry %J New J. Chem. %N 33 %P 14949-14956 %R 10.1039/D0NJ02391D %T Isolated 2-hydroxypyrene and its dimer: a frequency- and time-resolved spectroscopic study %U http://dx.doi.org/10.1039/D0NJ02391D %V 45 %X We investigated isolated 2-hydroxypyrene and its dimer in the gas phase by time- and frequency-resolved photoionisation with picosecond time-resolution. The experiments are supported by simulations that include an extensive conformational search based on the machine learning ANI-1ccx neural network potential combined with automatic structure classification using a data clustering algorithm. Vibrationally resolved spectra of the S1 ← S0 and S2 ← S0 transitions are reported which are in very good agreement with the simulated spectra at the TDDFT level. As expected from the molecular orbitals involved in the transitions, the red-shifts of the transitions are more pronounced for the S1 state compared to those of unsubstituted pyrene. While a ns-lifetime is observed for the S1 state, the lifetime decreases to 3 ps or less for the origin of the S2 state, indicating a strong interaction between the two states. For the dimer, a slightly V-shaped structure was computed, and intermolecular interactions are dominated by dispersion rather than hydrogen-bonding. The highest oscillator strength was computed for the transition to the S4 state, which deactivates within 4 ps to a lower-lying excited state.
On the quantum and classical control of laser-driven isomerization in the Wigner representation. Petersen, Jens; Einsele, Richard; Mitrić, Roland. In The Journal of Chemical Physics, 154(17). AIP Publishing, 2021.
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@article{Petersen_2021, author = {Petersen, Jens and Einsele, Richard and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {05}, number = 17, publisher = {AIP Publishing}, title = {On the quantum and classical control of laser-driven isomerization in the Wigner representation}, volume = 154, year = 2021 }

%0 Journal Article %1 Petersen_2021 %A Petersen, Jens %A Einsele, Richard %A Mitrić, Roland %D 2021 %I AIP Publishing %J The Journal of Chemical Physics %N 17 %R 10.1063/5.0046030 %T On the quantum and classical control of laser-driven isomerization in the Wigner representation %U http://dx.doi.org/10.1063/5.0046030 %V 154
Ultrafast Energy Transfer Dynamics in a Squaraine Heterotriad. Lambert, Christoph; Hoche, Joscha; Schreck, Maximilian H.; Holzapfel, Marco; Schmiedel, Alexander; Selby, Joshua; Turkin, Arthur; Mitric, Roland. In The Journal of Physical Chemistry A, 125(12), pp. 2504–2511. American Chemical Society (ACS), 2021.
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@article{Lambert_2021, author = {Lambert, Christoph and Hoche, Joscha and Schreck, Maximilian H. and Holzapfel, Marco and Schmiedel, Alexander and Selby, Joshua and Turkin, Arthur and Mitric, Roland}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {03}, number = 12, pages = {2504–2511}, publisher = {American Chemical Society (ACS)}, title = {Ultrafast Energy Transfer Dynamics in a Squaraine Heterotriad}, volume = 125, year = 2021 }

%0 Journal Article %1 Lambert_2021 %A Lambert, Christoph %A Hoche, Joscha %A Schreck, Maximilian H. %A Holzapfel, Marco %A Schmiedel, Alexander %A Selby, Joshua %A Turkin, Arthur %A Mitric, Roland %D 2021 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 12 %P 2504–2511 %R 10.1021/acs.jpca.1c00349 %T Ultrafast Energy Transfer Dynamics in a Squaraine Heterotriad %U http://dx.doi.org/10.1021/acs.jpca.1c00349 %V 125
Solvent Induced Helix Folding of Defined Indolenine Squaraine Oligomers. Turkin, Arthur; Holzapfel, Marco; Agarwal, Mohit; Fischermeier, David; Mitric, Roland; Schweins, Ralf; Gröhn, Franziska; Lambert, Christoph. In Chemistry – A European Journal, 27(32), pp. 8380–8389. Wiley, 2021.
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@article{Turkin_2021, author = {Turkin, Arthur and Holzapfel, Marco and Agarwal, Mohit and Fischermeier, David and Mitric, Roland and Schweins, Ralf and Gröhn, Franziska and Lambert, Christoph}, journal = {Chemistry – A European Journal}, keywords = {mitric}, month = {05}, number = 32, pages = {8380–8389}, publisher = {Wiley}, title = {Solvent Induced Helix Folding of Defined Indolenine Squaraine Oligomers}, volume = 27, year = 2021 }

%0 Journal Article %1 Turkin_2021 %A Turkin, Arthur %A Holzapfel, Marco %A Agarwal, Mohit %A Fischermeier, David %A Mitric, Roland %A Schweins, Ralf %A Gröhn, Franziska %A Lambert, Christoph %D 2021 %I Wiley %J Chemistry – A European Journal %N 32 %P 8380–8389 %R 10.1002/chem.202101063 %T Solvent Induced Helix Folding of Defined Indolenine Squaraine Oligomers %U http://dx.doi.org/10.1002/chem.202101063 %V 27
Ultrafast Ring-Opening Reaction of 1,3-Cyclohexadiene: Identification of Nonadiabatic Pathway via Doubly Excited State. Karashima, Shutaro; Humeniuk, Alexander; Uenishi, Ryuta; Horio, Takuya; Kanno, Manabu; Ohta, Tetsuro; Nishitani, Junichi; Mitrić, Roland; Suzuki, Toshinori. In Journal of the American Chemical Society, 143(21), pp. 8034–8045. American Chemical Society (ACS), 2021.
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@article{Karashima_2021, author = {Karashima, Shutaro and Humeniuk, Alexander and Uenishi, Ryuta and Horio, Takuya and Kanno, Manabu and Ohta, Tetsuro and Nishitani, Junichi and Mitrić, Roland and Suzuki, Toshinori}, journal = {Journal of the American Chemical Society}, keywords = {suzuki}, month = {05}, number = 21, pages = {8034–8045}, publisher = {American Chemical Society (ACS)}, title = {Ultrafast Ring-Opening Reaction of 1,3-Cyclohexadiene: Identification of Nonadiabatic Pathway via Doubly Excited State}, volume = 143, year = 2021 }

%0 Journal Article %1 Karashima_2021 %A Karashima, Shutaro %A Humeniuk, Alexander %A Uenishi, Ryuta %A Horio, Takuya %A Kanno, Manabu %A Ohta, Tetsuro %A Nishitani, Junichi %A Mitrić, Roland %A Suzuki, Toshinori %D 2021 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 21 %P 8034–8045 %R 10.1021/jacs.1c01896 %T Ultrafast Ring-Opening Reaction of 1,3-Cyclohexadiene: Identification of Nonadiabatic Pathway via Doubly Excited State %U http://dx.doi.org/10.1021/jacs.1c01896 %V 143
Ultrafast Resonance Energy Transfer in Ethylene-Bridged BODIPY Heterooligomers: From Frenkel to Förster Coupling Limit. Patalag, Lukas J.; Hoche, Joscha; Holzapfel, Marco; Schmiedel, Alexander; Mitric, Roland; Lambert, Christoph; Werz, Daniel B. In Journal of the American Chemical Society, 143(19), pp. 7414–7425. American Chemical Society (ACS), 2021.
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@article{Patalag_2021, author = {Patalag, Lukas J. and Hoche, Joscha and Holzapfel, Marco and Schmiedel, Alexander and Mitric, Roland and Lambert, Christoph and Werz, Daniel B.}, journal = {Journal of the American Chemical Society}, keywords = {mitric}, month = {05}, number = 19, pages = {7414–7425}, publisher = {American Chemical Society (ACS)}, title = {Ultrafast Resonance Energy Transfer in Ethylene-Bridged BODIPY Heterooligomers: From Frenkel to Förster Coupling Limit}, volume = 143, year = 2021 }

%0 Journal Article %1 Patalag_2021 %A Patalag, Lukas J. %A Hoche, Joscha %A Holzapfel, Marco %A Schmiedel, Alexander %A Mitric, Roland %A Lambert, Christoph %A Werz, Daniel B. %D 2021 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 19 %P 7414–7425 %R 10.1021/jacs.1c01279 %T Ultrafast Resonance Energy Transfer in Ethylene-Bridged BODIPY Heterooligomers: From Frenkel to Förster Coupling Limit %U http://dx.doi.org/10.1021/jacs.1c01279 %V 143

2020[ to top ]

Excitation energy transport in DNA modelled by multi-chromophoric field-induced surface hopping. Wohlgemuth, Matthias; Mitrić, Roland. In Phys. Chem. Chem. Phys., 22(29), pp. 16536–16551. The Royal Society of Chemistry, 2020.
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@article{D0CP02255A, abstract = {Absorption of ultraviolet light is known as a major source of carcinogenic mutations of DNA. The underlying processes of excitation energy dissipation are yet not fully understood. In this work we provide a new and generally applicable route for studying the excitation energy transport in multi-chromophoric complexes at an atomistic level. The surface-hopping approach in the frame of the extended Frenkel exciton model combined with QM/MM techniques allowed us to simulate the photodynamics of the alternating (dAdT)10:(dAdT)10 double-stranded DNA. In accordance with recent experiments{,} we find that the excited state decay is multiexponential{,} involving a long and a short component which are due to two distinct mechanisms: formation of long-lived delocalized excitonic and charge transfer states vs. ultrafast decaying localized states resembling those of the bare nucleobases. Our simulations explain all stages of the ultrafast photodynamics including initial photoexcitation{,} dynamical evolution out of the Franck–Condon region{,} excimer formation and nonradiative relaxation to the ground state.}, author = {Wohlgemuth, Matthias and Mitrić, Roland}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 29, pages = {16536-16551}, publisher = {The Royal Society of Chemistry}, title = {Excitation energy transport in DNA modelled by multi-chromophoric field-induced surface hopping}, volume = 22, year = 2020 }

%0 Journal Article %1 D0CP02255A %A Wohlgemuth, Matthias %A Mitrić, Roland %D 2020 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 29 %P 16536-16551 %R 10.1039/D0CP02255A %T Excitation energy transport in DNA modelled by multi-chromophoric field-induced surface hopping %U http://dx.doi.org/10.1039/D0CP02255A %V 22 %X Absorption of ultraviolet light is known as a major source of carcinogenic mutations of DNA. The underlying processes of excitation energy dissipation are yet not fully understood. In this work we provide a new and generally applicable route for studying the excitation energy transport in multi-chromophoric complexes at an atomistic level. The surface-hopping approach in the frame of the extended Frenkel exciton model combined with QM/MM techniques allowed us to simulate the photodynamics of the alternating (dAdT)10:(dAdT)10 double-stranded DNA. In accordance with recent experiments, we find that the excited state decay is multiexponential, involving a long and a short component which are due to two distinct mechanisms: formation of long-lived delocalized excitonic and charge transfer states vs. ultrafast decaying localized states resembling those of the bare nucleobases. Our simulations explain all stages of the ultrafast photodynamics including initial photoexcitation, dynamical evolution out of the Franck–Condon region, excimer formation and nonradiative relaxation to the ground state.
Comparison of moving and fixed basis sets for nonadiabatic quantum dynamics at conical intersections. Titov, Evgenii; Humeniuk, Alexander; Mitrić, Roland. In Chemical Physics, 528, p. 110526. Elsevier BV, 2020.
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@article{Titov_2020, author = {Titov, Evgenii and Humeniuk, Alexander and Mitrić, Roland}, journal = {Chemical Physics}, keywords = {mitric}, month = {01}, pages = 110526, publisher = {Elsevier BV}, title = {Comparison of moving and fixed basis sets for nonadiabatic quantum dynamics at conical intersections}, volume = 528, year = 2020 }

%0 Journal Article %1 Titov_2020 %A Titov, Evgenii %A Humeniuk, Alexander %A Mitrić, Roland %D 2020 %I Elsevier BV %J Chemical Physics %P 110526 %R 10.1016/j.chemphys.2019.110526 %T Comparison of moving and fixed basis sets for nonadiabatic quantum dynamics at conical intersections %U http://dx.doi.org/10.1016/j.chemphys.2019.110526 %V 528
Tetraiododiborane(4) (B2I4) is a Polymer Based on sp3 Boron in the Solid State. Muessig, Jonas H.; Lisinetskaya, Polina; Dewhurst, Rian D.; Bertermann, Rüdiger; Thaler, Melanie; Mitrić, Roland; Braunschweig, Holger. In Angewandte Chemie International Edition, 59(14), pp. 5531–5535. Wiley, 2020.
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@article{Muessig_2020, author = {Muessig, Jonas H. and Lisinetskaya, Polina and Dewhurst, Rian D. and Bertermann, Rüdiger and Thaler, Melanie and Mitrić, Roland and Braunschweig, Holger}, journal = {Angewandte Chemie International Edition}, keywords = {mitric}, month = {01}, number = 14, pages = {5531–5535}, publisher = {Wiley}, title = {Tetraiododiborane(4) (B2I4) is a Polymer Based on sp3 Boron in the Solid State}, volume = 59, year = 2020 }

%0 Journal Article %1 Muessig_2020 %A Muessig, Jonas H. %A Lisinetskaya, Polina %A Dewhurst, Rian D. %A Bertermann, Rüdiger %A Thaler, Melanie %A Mitrić, Roland %A Braunschweig, Holger %D 2020 %I Wiley %J Angewandte Chemie International Edition %N 14 %P 5531–5535 %R 10.1002/anie.201913590 %T Tetraiododiborane(4) (B2I4) is a Polymer Based on sp3 Boron in the Solid State %U http://dx.doi.org/10.1002/anie.201913590 %V 59
Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation. Meza-Chincha, Ana-Lucia; Lindner, Joachim O.; Schindler, Dorothee; Schmidt, David; Krause, Ana-Maria; Röhr, Merle I. S.; Mitrić, Roland; Würthner, Frank. In Chem. Sci., 11(29), pp. 7654–7664. The Royal Society of Chemistry, 2020.
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@article{D0SC01097A, abstract = {Herein we report a broad series of new trinuclear supramolecular Ru(bda) macrocycles bearing different substituents at the axial or equatorial ligands which enabled investigation of substituent effects on the catalytic activities in chemical and photocatalytic water oxidation. Our detailed investigations revealed that the activities of these functionalized macrocycles in water oxidation are significantly affected by the position at which the substituents were introduced. Interestingly{,} this effect could not be explained based on the redox properties of the catalysts since these are not markedly influenced by the functionalization of the ligands. Instead{,} detailed investigations by X-ray crystal structure analysis and theoretical simulations showed that conformational changes imparted by the substituents are responsible for the variation of catalytic activities of the Ru macrocycles. For the first time{,} macrocyclic structure of this class of water oxidation catalysts is unequivocally confirmed and experimental indication for a hydrogen-bonded water network present in the cavity of the macrocycles is provided by crystal structure analysis. We ascribe the high catalytic efficiency of our Ru(bda) macrocycles to cooperative proton abstractions facilitated by such a network of preorganized water molecules in their cavity{,} which is reminiscent of catalytic activities of enzymes at active sites.}, author = {Meza-Chincha, Ana-Lucia and Lindner, Joachim O. and Schindler, Dorothee and Schmidt, David and Krause, Ana-Maria and Röhr, Merle I. S. and Mitrić, Roland and Würthner, Frank}, journal = {Chem. Sci.}, keywords = {mitric}, number = 29, pages = {7654-7664}, publisher = {The Royal Society of Chemistry}, title = {Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation}, volume = 11, year = 2020 }

%0 Journal Article %1 D0SC01097A %A Meza-Chincha, Ana-Lucia %A Lindner, Joachim O. %A Schindler, Dorothee %A Schmidt, David %A Krause, Ana-Maria %A Röhr, Merle I. S. %A Mitrić, Roland %A Würthner, Frank %D 2020 %I The Royal Society of Chemistry %J Chem. Sci. %N 29 %P 7654-7664 %R 10.1039/D0SC01097A %T Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation %U http://dx.doi.org/10.1039/D0SC01097A %V 11 %X Herein we report a broad series of new trinuclear supramolecular Ru(bda) macrocycles bearing different substituents at the axial or equatorial ligands which enabled investigation of substituent effects on the catalytic activities in chemical and photocatalytic water oxidation. Our detailed investigations revealed that the activities of these functionalized macrocycles in water oxidation are significantly affected by the position at which the substituents were introduced. Interestingly, this effect could not be explained based on the redox properties of the catalysts since these are not markedly influenced by the functionalization of the ligands. Instead, detailed investigations by X-ray crystal structure analysis and theoretical simulations showed that conformational changes imparted by the substituents are responsible for the variation of catalytic activities of the Ru macrocycles. For the first time, macrocyclic structure of this class of water oxidation catalysts is unequivocally confirmed and experimental indication for a hydrogen-bonded water network present in the cavity of the macrocycles is provided by crystal structure analysis. We ascribe the high catalytic efficiency of our Ru(bda) macrocycles to cooperative proton abstractions facilitated by such a network of preorganized water molecules in their cavity, which is reminiscent of catalytic activities of enzymes at active sites.
Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function. Humeniuk, Alexander; Bužančić, Margarita; Hoche, Joscha; Cerezo, Javier; Mitrić, Roland; Santoro, Fabrizio; Bonačić-Koutecký, Vlasta. In The Journal of Chemical Physics, 152(5). AIP Publishing, 2020.
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@article{Humeniuk_2020, author = {Humeniuk, Alexander and Bužančić, Margarita and Hoche, Joscha and Cerezo, Javier and Mitrić, Roland and Santoro, Fabrizio and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {02}, number = 5, publisher = {AIP Publishing}, title = {Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function}, volume = 152, year = 2020 }

%0 Journal Article %1 Humeniuk_2020 %A Humeniuk, Alexander %A Bužančić, Margarita %A Hoche, Joscha %A Cerezo, Javier %A Mitrić, Roland %A Santoro, Fabrizio %A Bonačić-Koutecký, Vlasta %D 2020 %I AIP Publishing %J The Journal of Chemical Physics %N 5 %R 10.1063/1.5143212 %T Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function %U http://dx.doi.org/10.1063/1.5143212 %V 152
Size Dependence of Non-Radiative Decay Rates in J-Aggregates. Humeniuk, Alexander; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In The Journal of Physical Chemistry A, 124(49), pp. 10143–10151. American Chemical Society (ACS), 2020.
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@article{Humeniuk_2020, author = {Humeniuk, Alexander and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = 11, number = 49, pages = {10143–10151}, publisher = {American Chemical Society (ACS)}, title = {Size Dependence of Non-Radiative Decay Rates in J-Aggregates}, volume = 124, year = 2020 }

%0 Journal Article %1 Humeniuk_2020 %A Humeniuk, Alexander %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2020 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 49 %P 10143–10151 %R 10.1021/acs.jpca.0c09074 %T Size Dependence of Non-Radiative Decay Rates in J-Aggregates %U http://dx.doi.org/10.1021/acs.jpca.0c09074 %V 124
Do Xylylenes Isomerize in Pyrolysis?. Hirsch, Florian; Pachner, Kai; Fischer, Ingo; Issler, Kevin; Petersen, Jens; Mitric, Roland; Bakels, Sjors; Rijs, Anouk M. In ChemPhysChem, 21(14), pp. 1515–1518. Wiley, 2020.
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@article{Hirsch_2020, author = {Hirsch, Florian and Pachner, Kai and Fischer, Ingo and Issler, Kevin and Petersen, Jens and Mitric, Roland and Bakels, Sjors and Rijs, Anouk M.}, journal = {ChemPhysChem}, keywords = {mitric}, month = {06}, number = 14, pages = {1515–1518}, publisher = {Wiley}, title = {Do Xylylenes Isomerize in Pyrolysis?}, volume = 21, year = 2020 }

%0 Journal Article %1 Hirsch_2020 %A Hirsch, Florian %A Pachner, Kai %A Fischer, Ingo %A Issler, Kevin %A Petersen, Jens %A Mitric, Roland %A Bakels, Sjors %A Rijs, Anouk M. %D 2020 %I Wiley %J ChemPhysChem %N 14 %P 1515–1518 %R 10.1002/cphc.202000317 %T Do Xylylenes Isomerize in Pyrolysis? %U http://dx.doi.org/10.1002/cphc.202000317 %V 21
Direct observation of o-benzyne formation in photochemical hexadehydro-Diels–Alder (hν-HDDA) reactions. Ma, Xiaonan; Maier, Jan; Wenzel, Michael; Friedrich, Alexandra; Steffen, Andreas; Marder, Todd B.; Mitrić, Roland; Brixner, Tobias. In Chem. Sci., 11(34), pp. 9198–9208. The Royal Society of Chemistry, 2020.
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@article{D0SC03184D, abstract = {Reactive ortho-benzyne derivatives are believed to be the initial products of liquid-phase [4 + 2]-cycloadditions between a 1{,}3-diyne and an alkyne via what is known as a hexadehydro-Diels–Alder (HDDA) reaction. The UV/VIS spectroscopic observation of o-benzyne derivatives and their photochemical dynamics in solution{,} however{,} have not been reported previously. Herein{,} we report direct UV/VIS spectroscopic evidence for the existence of an o-benzyne in solution{,} and establish the dynamics of its formation in a photoinduced reaction. For this purpose{,} we investigated a bis-diyne compound using femtosecond transient absorption spectroscopy in the ultraviolet/visible region. In the first step{,} we observe excited-state isomerization on a sub-10 ps time scale. For identification of the o-benzyne species formed within 50–70 ps{,} and the corresponding photochemical hexadehydro-Diels–Alder (hν-HDDA) reactions{,} we employed two intermolecular trapping strategies. In the first case{,} the o-benzyne was trapped by a second bis-diyne{,} i.e.{,} self-trapping. The self-trapping products were then identified in the transient absorption experiments by comparing their spectral features to those of the isolated products. In the second case{,} we used perylene for trapping and reconstructed the spectrum of the trapping product by removing the contribution of irrelevant species from the experimentally observed spectra. Taken together{,} the UV/VIS spectroscopic data provide a consistent picture for o-benzyne derivatives in solution as the products of photo-initiated HDDA reactions{,} and we deduce the time scales for their formation.}, author = {Ma, Xiaonan and Maier, Jan and Wenzel, Michael and Friedrich, Alexandra and Steffen, Andreas and Marder, Todd B. and Mitrić, Roland and Brixner, Tobias}, journal = {Chem. Sci.}, keywords = {marder}, number = 34, pages = {9198-9208}, publisher = {The Royal Society of Chemistry}, title = {Direct observation of o-benzyne formation in photochemical hexadehydro-Diels–Alder (hν-HDDA) reactions}, volume = 11, year = 2020 }

%0 Journal Article %1 D0SC03184D %A Ma, Xiaonan %A Maier, Jan %A Wenzel, Michael %A Friedrich, Alexandra %A Steffen, Andreas %A Marder, Todd B. %A Mitrić, Roland %A Brixner, Tobias %D 2020 %I The Royal Society of Chemistry %J Chem. Sci. %N 34 %P 9198-9208 %R 10.1039/D0SC03184D %T Direct observation of o-benzyne formation in photochemical hexadehydro-Diels–Alder (hν-HDDA) reactions %U http://dx.doi.org/10.1039/D0SC03184D %V 11 %X Reactive ortho-benzyne derivatives are believed to be the initial products of liquid-phase [4 + 2]-cycloadditions between a 1,3-diyne and an alkyne via what is known as a hexadehydro-Diels–Alder (HDDA) reaction. The UV/VIS spectroscopic observation of o-benzyne derivatives and their photochemical dynamics in solution, however, have not been reported previously. Herein, we report direct UV/VIS spectroscopic evidence for the existence of an o-benzyne in solution, and establish the dynamics of its formation in a photoinduced reaction. For this purpose, we investigated a bis-diyne compound using femtosecond transient absorption spectroscopy in the ultraviolet/visible region. In the first step, we observe excited-state isomerization on a sub-10 ps time scale. For identification of the o-benzyne species formed within 50–70 ps, and the corresponding photochemical hexadehydro-Diels–Alder (hν-HDDA) reactions, we employed two intermolecular trapping strategies. In the first case, the o-benzyne was trapped by a second bis-diyne, i.e., self-trapping. The self-trapping products were then identified in the transient absorption experiments by comparing their spectral features to those of the isolated products. In the second case, we used perylene for trapping and reconstructed the spectrum of the trapping product by removing the contribution of irrelevant species from the experimentally observed spectra. Taken together, the UV/VIS spectroscopic data provide a consistent picture for o-benzyne derivatives in solution as the products of photo-initiated HDDA reactions, and we deduce the time scales for their formation.
The Optical Spectrum of Au2+. Förstel, Marko; Pollow, Kai Mario; Saroukh, Karim; Najib, Este Ainun; Mitric, Roland; Dopfer, Otto. In Angewandte Chemie International Edition, 59(48), pp. 21403–21408. Wiley, 2020.
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@article{F_rstel_2020, author = {Förstel, Marko and Pollow, Kai Mario and Saroukh, Karim and Najib, Este Ainun and Mitric, Roland and Dopfer, Otto}, journal = {Angewandte Chemie International Edition}, keywords = {mitric}, month = 10, number = 48, pages = {21403–21408}, publisher = {Wiley}, title = {The Optical Spectrum of Au2+}, volume = 59, year = 2020 }

%0 Journal Article %1 F_rstel_2020 %A Förstel, Marko %A Pollow, Kai Mario %A Saroukh, Karim %A Najib, Este Ainun %A Mitric, Roland %A Dopfer, Otto %D 2020 %I Wiley %J Angewandte Chemie International Edition %N 48 %P 21403–21408 %R 10.1002/anie.202011337 %T The Optical Spectrum of Au2+ %U http://dx.doi.org/10.1002/anie.202011337 %V 59
Correlating Nanoscale Optical Coherence Length and Microscale Topography in Organic Materials by Coherent Two-Dimensional Microspectroscopy. Li, Donghai; Titov, Evgenii; Roedel, Maximilian; Kolb, Verena; Goetz, Sebastian; Mitric, Roland; Pflaum, Jens; Brixner, Tobias. In Nano Letters, 20(9), pp. 6452–6458. American Chemical Society (ACS), 2020.
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@article{Li_2020, author = {Li, Donghai and Titov, Evgenii and Roedel, Maximilian and Kolb, Verena and Goetz, Sebastian and Mitric, Roland and Pflaum, Jens and Brixner, Tobias}, journal = {Nano Letters}, keywords = {mitric}, month = {08}, number = 9, pages = {6452–6458}, publisher = {American Chemical Society (ACS)}, title = {Correlating Nanoscale Optical Coherence Length and Microscale Topography in Organic Materials by Coherent Two-Dimensional Microspectroscopy}, volume = 20, year = 2020 }

%0 Journal Article %1 Li_2020 %A Li, Donghai %A Titov, Evgenii %A Roedel, Maximilian %A Kolb, Verena %A Goetz, Sebastian %A Mitric, Roland %A Pflaum, Jens %A Brixner, Tobias %D 2020 %I American Chemical Society (ACS) %J Nano Letters %N 9 %P 6452–6458 %R 10.1021/acs.nanolett.0c02146 %T Correlating Nanoscale Optical Coherence Length and Microscale Topography in Organic Materials by Coherent Two-Dimensional Microspectroscopy %U http://dx.doi.org/10.1021/acs.nanolett.0c02146 %V 20

2019[ to top ]

Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations. Lisinetskaya, Polina G.; Mitrić, Roland. In The Journal of Physical Chemistry Letters, 10(24), pp. 7884–7889. American Chemical Society (ACS), 2019.
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@article{Lisinetskaya_2019, author = {Lisinetskaya, Polina G. and Mitrić, Roland}, journal = {The Journal of Physical Chemistry Letters}, keywords = {mitric}, month = 11, number = 24, pages = {7884–7889}, publisher = {American Chemical Society (ACS)}, title = {Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations}, volume = 10, year = 2019 }

%0 Journal Article %1 Lisinetskaya_2019 %A Lisinetskaya, Polina G. %A Mitrić, Roland %D 2019 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry Letters %N 24 %P 7884–7889 %R 10.1021/acs.jpclett.9b03136 %T Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations %U http://dx.doi.org/10.1021/acs.jpclett.9b03136 %V 10
Exploring the Excited-State Dynamics of Hydrocarbon Radicals, Biradicals, and Carbenes Using Time-Resolved Photoelectron Spectroscopy and Field-Induced Surface Hopping Simulations. Röder, Anja; Petersen, Jens; Issler, Kevin; Fischer, Ingo; Mitrić, Roland; Poisson, Lionel. In The Journal of Physical Chemistry A, 123(50), pp. 10643–10662. American Chemical Society (ACS), 2019.
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@article{R_der_2019, author = {Röder, Anja and Petersen, Jens and Issler, Kevin and Fischer, Ingo and Mitrić, Roland and Poisson, Lionel}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {09}, number = 50, pages = {10643–10662}, publisher = {American Chemical Society (ACS)}, title = {Exploring the Excited-State Dynamics of Hydrocarbon Radicals, Biradicals, and Carbenes Using Time-Resolved Photoelectron Spectroscopy and Field-Induced Surface Hopping Simulations}, volume = 123, year = 2019 }

%0 Journal Article %1 R_der_2019 %A Röder, Anja %A Petersen, Jens %A Issler, Kevin %A Fischer, Ingo %A Mitrić, Roland %A Poisson, Lionel %D 2019 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 50 %P 10643–10662 %R 10.1021/acs.jpca.9b06346 %T Exploring the Excited-State Dynamics of Hydrocarbon Radicals, Biradicals, and Carbenes Using Time-Resolved Photoelectron Spectroscopy and Field-Induced Surface Hopping Simulations %U http://dx.doi.org/10.1021/acs.jpca.9b06346 %V 123
metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics. Lindner, Joachim O.; Sultangaleeva, Karina; Röhr, Merle I. S.; Mitrić, Roland. In Journal of Chemical Theory and Computation, 15(6), pp. 3450–3460. American Chemical Society (ACS), 2019.
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@article{Lindner_2019, author = {Lindner, Joachim O. and Sultangaleeva, Karina and Röhr, Merle I. S. and Mitrić, Roland}, journal = {Journal of Chemical Theory and Computation}, keywords = {mitric}, month = {04}, number = 6, pages = {3450–3460}, publisher = {American Chemical Society (ACS)}, title = {metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics}, volume = 15, year = 2019 }

%0 Journal Article %1 Lindner_2019 %A Lindner, Joachim O. %A Sultangaleeva, Karina %A Röhr, Merle I. S. %A Mitrić, Roland %D 2019 %I American Chemical Society (ACS) %J Journal of Chemical Theory and Computation %N 6 %P 3450–3460 %R 10.1021/acs.jctc.9b00029 %T metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics %U http://dx.doi.org/10.1021/acs.jctc.9b00029 %V 15
The origin of the solvent dependence of fluorescence quantum yields in dipolar merocyanine dyes. Hoche, Joscha; Schulz, Alexander; Dietrich, Lysanne Monika; Humeniuk, Alexander; Stolte, Matthias; Schmidt, David; Brixner, Tobias; Würthner, Frank; Mitric, Roland. In Chem. Sci., 10(48), pp. 11013–11022. The Royal Society of Chemistry, 2019.
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@article{C9SC05012D, abstract = {Fluorophores with high quantum yields are desired for a variety of applications. Optimization of promising chromophores requires an understanding of the non-radiative decay channels that compete with the emission of photons. We synthesized a new derivative of the famous laser dye 4-dicyanomethylen-2-methyl-6-p-dimethylaminostyryl-4H-pyran (DCM){,} i.e.{,} merocyanine 4-(dicyanomethylene)-2-tert-butyl-6-[3-(3-butyl-benzothiazol-2-ylidene)1-propenyl]-4H-pyran (DCBT). We measured fluorescence lifetimes and quantum yields in a variety of solvents and found a trend opposite to the energy gap law. This motivated a theoretical investigation into the possible non-radiative decay channels. We propose that a barrier to a conical intersection exists that is very sensitive to the solvent polarity. The conical intersection is characterized by a twisted geometry which allows a subsequent photoisomerization. Transient absorption measurements confirmed the formation of a photoisomer in unpolar solvents{,} while the measurements of fluorescence quantum yields at low temperature demonstrated the existence of an activation energy barrier.}, author = {Hoche, Joscha and Schulz, Alexander and Dietrich, Lysanne Monika and Humeniuk, Alexander and Stolte, Matthias and Schmidt, David and Brixner, Tobias and Würthner, Frank and Mitric, Roland}, journal = {Chem. Sci.}, keywords = {mitric}, number = 48, pages = {11013-11022}, publisher = {The Royal Society of Chemistry}, title = {The origin of the solvent dependence of fluorescence quantum yields in dipolar merocyanine dyes}, volume = 10, year = 2019 }

%0 Journal Article %1 C9SC05012D %A Hoche, Joscha %A Schulz, Alexander %A Dietrich, Lysanne Monika %A Humeniuk, Alexander %A Stolte, Matthias %A Schmidt, David %A Brixner, Tobias %A Würthner, Frank %A Mitric, Roland %D 2019 %I The Royal Society of Chemistry %J Chem. Sci. %N 48 %P 11013-11022 %R 10.1039/C9SC05012D %T The origin of the solvent dependence of fluorescence quantum yields in dipolar merocyanine dyes %U http://dx.doi.org/10.1039/C9SC05012D %V 10 %X Fluorophores with high quantum yields are desired for a variety of applications. Optimization of promising chromophores requires an understanding of the non-radiative decay channels that compete with the emission of photons. We synthesized a new derivative of the famous laser dye 4-dicyanomethylen-2-methyl-6-p-dimethylaminostyryl-4H-pyran (DCM), i.e., merocyanine 4-(dicyanomethylene)-2-tert-butyl-6-[3-(3-butyl-benzothiazol-2-ylidene)1-propenyl]-4H-pyran (DCBT). We measured fluorescence lifetimes and quantum yields in a variety of solvents and found a trend opposite to the energy gap law. This motivated a theoretical investigation into the possible non-radiative decay channels. We propose that a barrier to a conical intersection exists that is very sensitive to the solvent polarity. The conical intersection is characterized by a twisted geometry which allows a subsequent photoisomerization. Transient absorption measurements confirmed the formation of a photoisomer in unpolar solvents, while the measurements of fluorescence quantum yields at low temperature demonstrated the existence of an activation energy barrier.
Experimental and theoretical 2p core-level spectra of size-selected gas-phase aluminum and silicon cluster cations: chemical shifts, geometric structure, and coordination-dependent screening. Walter, Michael; Vogel, Marlene; Zamudio-Bayer, Vicente; Lindblad, Rebecka; Reichenbach, Thomas; Hirsch, Konstantin; Langenberg, Andreas; Rittmann, Jochen; Kulesza, Alexander; Mitrić, Roland; Moseler, Michael; Möller, Thomas; von Issendorff, Bernd; Lau, J. Tobias. In Phys. Chem. Chem. Phys., 21(12), pp. 6651–6661. The Royal Society of Chemistry, 2019.
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@article{C8CP07169A, abstract = {We present 2p core-level spectra of size-selected aluminum and silicon cluster cations from soft X-ray photoionization efficiency curves and density functional theory. The experimental and theoretical results are in very good quantitative agreement and allow for geometric structure determination. New ground state geometries for Al12+{,} Si15+{,} Si16+{,} and Si19+ are proposed on this basis. The chemical shifts of the 2p electron binding energies reveal a substantial difference for aluminum and silicon clusters: while in aluminum the 2p electron binding energy decreases with increasing coordination number{,} no such correlation was observed for silicon. The 2p binding energy shifts in clusters of both elements differ strongly from those of the corresponding bulk matter. For aluminum clusters{,} the core-level shifts between outer shell atoms and the encapsulated atom are of opposite sign and one order of magnitude larger than the corresponding core-level shift between surface and bulk atoms in the solid. For silicon clusters{,} the core-level shifts are of the same order of magnitude in clusters and in bulk silicon but no obvious correlation of chemical shift and bond length{,} as present for reconstructed silicon surfaces{,} are observed.}, author = {Walter, Michael and Vogel, Marlene and Zamudio-Bayer, Vicente and Lindblad, Rebecka and Reichenbach, Thomas and Hirsch, Konstantin and Langenberg, Andreas and Rittmann, Jochen and Kulesza, Alexander and Mitrić, Roland and Moseler, Michael and Möller, Thomas and von Issendorff, Bernd and Lau, J. Tobias}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 12, pages = {6651-6661}, publisher = {The Royal Society of Chemistry}, title = {Experimental and theoretical 2p core-level spectra of size-selected gas-phase aluminum and silicon cluster cations: chemical shifts{,} geometric structure{,} and coordination-dependent screening}, volume = 21, year = 2019 }

%0 Journal Article %1 C8CP07169A %A Walter, Michael %A Vogel, Marlene %A Zamudio-Bayer, Vicente %A Lindblad, Rebecka %A Reichenbach, Thomas %A Hirsch, Konstantin %A Langenberg, Andreas %A Rittmann, Jochen %A Kulesza, Alexander %A Mitrić, Roland %A Moseler, Michael %A Möller, Thomas %A von Issendorff, Bernd %A Lau, J. Tobias %D 2019 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 12 %P 6651-6661 %R 10.1039/C8CP07169A %T Experimental and theoretical 2p core-level spectra of size-selected gas-phase aluminum and silicon cluster cations: chemical shifts, geometric structure, and coordination-dependent screening %U http://dx.doi.org/10.1039/C8CP07169A %V 21 %X We present 2p core-level spectra of size-selected aluminum and silicon cluster cations from soft X-ray photoionization efficiency curves and density functional theory. The experimental and theoretical results are in very good quantitative agreement and allow for geometric structure determination. New ground state geometries for Al12+, Si15+, Si16+, and Si19+ are proposed on this basis. The chemical shifts of the 2p electron binding energies reveal a substantial difference for aluminum and silicon clusters: while in aluminum the 2p electron binding energy decreases with increasing coordination number, no such correlation was observed for silicon. The 2p binding energy shifts in clusters of both elements differ strongly from those of the corresponding bulk matter. For aluminum clusters, the core-level shifts between outer shell atoms and the encapsulated atom are of opposite sign and one order of magnitude larger than the corresponding core-level shift between surface and bulk atoms in the solid. For silicon clusters, the core-level shifts are of the same order of magnitude in clusters and in bulk silicon but no obvious correlation of chemical shift and bond length, as present for reconstructed silicon surfaces, are observed.
Probing ultrafast dynamics during and after passing through conical intersections. Adachi, Shunsuke; Schatteburg, Tom; Humeniuk, Alexander; Mitrić, Roland; Suzuki, Toshinori. In Phys. Chem. Chem. Phys., 21(26), pp. 13902–13905. The Royal Society of Chemistry, 2019.
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@article{C8CP04426K, abstract = {Time-resolved photoelectron spectroscopy using vacuum-UV probe pulses enables observing ultrafast dynamics during and after passing through conical intersections (CIs). The ring-puckering CI plays a prominent role following the ππ* photoexcitation of furan. More than 90% of the excited molecules safely return to the original ground state{,} while the remaining 10% transforms into isomers after passing through the puckering CI.}, author = {Adachi, Shunsuke and Schatteburg, Tom and Humeniuk, Alexander and Mitrić, Roland and Suzuki, Toshinori}, journal = {Phys. Chem. Chem. Phys.}, keywords = {suzuki}, number = 26, pages = {13902-13905}, publisher = {The Royal Society of Chemistry}, title = {Probing ultrafast dynamics during and after passing through conical intersections}, volume = 21, year = 2019 }

%0 Journal Article %1 C8CP04426K %A Adachi, Shunsuke %A Schatteburg, Tom %A Humeniuk, Alexander %A Mitrić, Roland %A Suzuki, Toshinori %D 2019 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 26 %P 13902-13905 %R 10.1039/C8CP04426K %T Probing ultrafast dynamics during and after passing through conical intersections %U http://dx.doi.org/10.1039/C8CP04426K %V 21 %X Time-resolved photoelectron spectroscopy using vacuum-UV probe pulses enables observing ultrafast dynamics during and after passing through conical intersections (CIs). The ring-puckering CI plays a prominent role following the ππ* photoexcitation of furan. More than 90% of the excited molecules safely return to the original ground state, while the remaining 10% transforms into isomers after passing through the puckering CI.
Dynamic exciton localisation in a pyrene–BODIPY–pyrene dye conjugate. Auerhammer, Nina; Schulz, Alexander; Schmiedel, Alexander; Holzapfel, Marco; Hoche, Joscha; Röhr, Merle I. S.; Mitric, Roland; Lambert, Christoph. In Phys. Chem. Chem. Phys., 21(18), pp. 9013–9025. The Royal Society of Chemistry, 2019.
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@article{C9CP00908F, abstract = {The photophysics of a molecular triad consisting of a BODIPY dye and two pyrene chromophores attached in 2-position are investigated by steady state and fs-time resolved transient absorption spectroscopy as well as by field induced surface hopping (FISH) simulations. While the steady state measurements indicate moderate chromophore interactions within the triad{,} the time resolved measurements show upon pyrene excitation a delocalised excited state which localises onto the BODIPY chromophore with a time constant of 0.12 ps. This could either be interpreted as an internal conversion process within the excitonically coupled chromophores or as an energy transfer from the pyrenes to the BODIPY dye. The analysis of FISH-trajectories reveals an oscillatory behaviour where the excitation hops between the pyrene units and the BODIPY dye several times until finally they become localised on the BODIPY chromophore within 100 fs. This is accompanied by an ultrafast nonradiative relaxation within the excitonic manifold mediated by the nonadiabatic coupling. Averaging over an ensemble of trajectories allowed us to simulate the electronic state population dynamics and determine the time constants for the nonradiative transitions that mediate the ultrafast energy transfer and exciton localisation on BODIPY.}, author = {Auerhammer, Nina and Schulz, Alexander and Schmiedel, Alexander and Holzapfel, Marco and Hoche, Joscha and Röhr, Merle I. S. and Mitric, Roland and Lambert, Christoph}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 18, pages = {9013-9025}, publisher = {The Royal Society of Chemistry}, title = {Dynamic exciton localisation in a pyrene–BODIPY–pyrene dye conjugate}, volume = 21, year = 2019 }

%0 Journal Article %1 C9CP00908F %A Auerhammer, Nina %A Schulz, Alexander %A Schmiedel, Alexander %A Holzapfel, Marco %A Hoche, Joscha %A Röhr, Merle I. S. %A Mitric, Roland %A Lambert, Christoph %D 2019 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 18 %P 9013-9025 %R 10.1039/C9CP00908F %T Dynamic exciton localisation in a pyrene–BODIPY–pyrene dye conjugate %U http://dx.doi.org/10.1039/C9CP00908F %V 21 %X The photophysics of a molecular triad consisting of a BODIPY dye and two pyrene chromophores attached in 2-position are investigated by steady state and fs-time resolved transient absorption spectroscopy as well as by field induced surface hopping (FISH) simulations. While the steady state measurements indicate moderate chromophore interactions within the triad, the time resolved measurements show upon pyrene excitation a delocalised excited state which localises onto the BODIPY chromophore with a time constant of 0.12 ps. This could either be interpreted as an internal conversion process within the excitonically coupled chromophores or as an energy transfer from the pyrenes to the BODIPY dye. The analysis of FISH-trajectories reveals an oscillatory behaviour where the excitation hops between the pyrene units and the BODIPY dye several times until finally they become localised on the BODIPY chromophore within 100 fs. This is accompanied by an ultrafast nonradiative relaxation within the excitonic manifold mediated by the nonadiabatic coupling. Averaging over an ensemble of trajectories allowed us to simulate the electronic state population dynamics and determine the time constants for the nonradiative transitions that mediate the ultrafast energy transfer and exciton localisation on BODIPY.

2018[ to top ]

Isolation of diborenes and their 90textdegree-twisted diradical congeners. Böhnke, Julian; Dellermann, Theresa; Celik, Mehmet Ali; Krummenacher, Ivo; Dewhurst, Rian D.; Demeshko, Serhiy; Ewing, William C.; Hammond, Kai; Heß, Merlin; Bill, Eckhard; Welz, Eileen; Röhr, Merle I. S.; Mitri’c}}}, Roland; Engels, Bernd; Meyer, Franc; Braunschweig, Holger. In Nature Communications, 9(1), p. 1197. 2018.
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@article{Böhnke2018, abstract = {Molecules containing multiple bonds between atoms—most often in the form of olefins—are ubiquitous in nature, commerce, and science, and as such have a huge impact on everyday life. Given their prominence, over the last few decades, frequent attempts have been made to perturb the structure and reactivity of multiply-bound species through bending and twisting. However, only modest success has been achieved in the quest to completely twist double bonds in order to homolytically cleave the associated $\pi$ bond. Here, we present the isolation of double-bond-containing species based on boron, as well as their fully twisted diradical congeners, by the incorporation of attached groups with different electronic properties. The compounds comprise a structurally authenticated set of diamagnetic multiply-bound and diradical singly-bound congeners of the same class of compound.}, author = {B{\"o}hnke, Julian and Dellermann, Theresa and Celik, Mehmet Ali and Krummenacher, Ivo and Dewhurst, Rian D. and Demeshko, Serhiy and Ewing, William C. and Hammond, Kai and He{\ss}, Merlin and Bill, Eckhard and Welz, Eileen and R{\"o}hr, Merle I. S. and Mitri{\'{c}}, Roland and Engels, Bernd and Meyer, Franc and Braunschweig, Holger}, journal = {Nature Communications}, keywords = {mitric}, month = {03}, number = 1, pages = 1197, title = {Isolation of diborenes and their 90{\textdegree}-twisted diradical congeners}, volume = 9, year = 2018 }

%0 Journal Article %1 Böhnke2018 %A Böhnke, Julian %A Dellermann, Theresa %A Celik, Mehmet Ali %A Krummenacher, Ivo %A Dewhurst, Rian D. %A Demeshko, Serhiy %A Ewing, William C. %A Hammond, Kai %A Heß, Merlin %A Bill, Eckhard %A Welz, Eileen %A Röhr, Merle I. S. %A Mitri'c}}}, Roland %A Engels, Bernd %A Meyer, Franc %A Braunschweig, Holger %D 2018 %J Nature Communications %N 1 %P 1197 %R 10.1038/s41467-018-02998-3 %T Isolation of diborenes and their 90textdegree-twisted diradical congeners %U https://doi.org/10.1038/s41467-018-02998-3 %V 9 %X Molecules containing multiple bonds between atoms---most often in the form of olefins---are ubiquitous in nature, commerce, and science, and as such have a huge impact on everyday life. Given their prominence, over the last few decades, frequent attempts have been made to perturb the structure and reactivity of multiply-bound species through bending and twisting. However, only modest success has been achieved in the quest to completely twist double bonds in order to homolytically cleave the associated $$\pi$$ bond. Here, we present the isolation of double-bond-containing species based on boron, as well as their fully twisted diradical congeners, by the incorporation of attached groups with different electronic properties. The compounds comprise a structurally authenticated set of diamagnetic multiply-bound and diradical singly-bound congeners of the same class of compound.
Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study. Titov, Evgenii; Humeniuk, Alexander; Mitrić, Roland. In Phys. Chem. Chem. Phys., 20(40), pp. 25995–26007. The Royal Society of Chemistry, 2018.
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@article{C8CP05240A, abstract = {Excitons in the molecular aggregates of chromophores are key participants in important processes such as photosynthesis or the functioning of organic photovoltaic devices. Therefore{,} the exploration of exciton dynamics is crucial. Here we report on exciton localization during excited-state dynamics of the recently synthesized tetracene trimer [Liu et al.{,} Org. Lett.{,} 2017{,} 19{,} 580]. We employ the surface hopping approach to nonadiabatic molecular dynamics in conjunction with the long-range corrected time-dependent density functional tight binding (LC-TDDFTB) method [Humeniuk and Mitrić{,} Comput. Phys. Commun.{,} 2017{,} 221{,} 174]. Utilizing a set of descriptors based on the transition density matrix{,} we perform comprehensive analysis of exciton dynamics. The obtained results reveal an ultrafast exciton localization to a single tetracene unit of the trimer during excited-state dynamics{,} along with exciton transfer between units.}, author = {Titov, Evgenii and Humeniuk, Alexander and Mitrić, Roland}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 40, pages = {25995-26007}, publisher = {The Royal Society of Chemistry}, title = {Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study}, volume = 20, year = 2018 }

%0 Journal Article %1 C8CP05240A %A Titov, Evgenii %A Humeniuk, Alexander %A Mitrić, Roland %D 2018 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 40 %P 25995-26007 %R 10.1039/C8CP05240A %T Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study %U http://dx.doi.org/10.1039/C8CP05240A %V 20 %X Excitons in the molecular aggregates of chromophores are key participants in important processes such as photosynthesis or the functioning of organic photovoltaic devices. Therefore, the exploration of exciton dynamics is crucial. Here we report on exciton localization during excited-state dynamics of the recently synthesized tetracene trimer [Liu et al., Org. Lett., 2017, 19, 580]. We employ the surface hopping approach to nonadiabatic molecular dynamics in conjunction with the long-range corrected time-dependent density functional tight binding (LC-TDDFTB) method [Humeniuk and Mitrić, Comput. Phys. Commun., 2017, 221, 174]. Utilizing a set of descriptors based on the transition density matrix, we perform comprehensive analysis of exciton dynamics. The obtained results reveal an ultrafast exciton localization to a single tetracene unit of the trimer during excited-state dynamics, along with exciton transfer between units.
Disentangling the photochemistry of benzocyclobutenedione. Ma, Xiaonan; Wenzel, Michael; Schmitt, Hans-Christian; Flock, Marco; Reusch, Engelbert; Mitrić, Roland; Fischer, Ingo; Brixner, Tobias. In Phys. Chem. Chem. Phys., 20(22), pp. 15434–15444. The Royal Society of Chemistry, 2018.
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@article{C8CP01937A, abstract = {The ultrafast photophysics and photochemistry of benzocyclobutenedione (BCBD) dissolved in dichloromethane is investigated by transient absorption spectroscopy in both the IR and the UV/Vis regime. The molecule is excited at 300 nm to the S3 (ππ*) state and a time scale from roughly 100 fs to several nanoseconds is covered. The initially excited S3 deactivates quickly to the lower-lying S1 (nπ*) state. Three parallel photochemical reaction pathways starting in the S1 state that compete with deactivation to S0 are identified in the transient IR spectra{,} two of them consisting of a sequence of steps. DFT/TDDFT calculations of the normal modes of the reactant and various photoproducts support the analysis of the transient spectra. The rapid internal conversion (IC) to the S1 state of BCBD is followed by a sub-picosecond vibrational relaxation (VR) to S1 (ν = 0). In parallel BCBD loses one carbonyl group and forms benzocyclopropenone{,} which subsequently rearranges to cyclopentadienylidene ketene. Ring opening in the S1 (ν = 0) state produces vibrationally hot bisketene{,} which cools within 22 ps. This reaction competes with the intramolecular rearrangement to singlet oxacarbene{,} which subsequently converts into the triplet carbene via intersystem crossing (ISC). The late-time product identified in the transient UV/Vis spectra is probably due to dimerization of the carbene. Molecular dynamics (MD) simulations of the early-time photochemistry of BCBD successfully reproduce the formation of the three main photoproducts.}, author = {Ma, Xiaonan and Wenzel, Michael and Schmitt, Hans-Christian and Flock, Marco and Reusch, Engelbert and Mitrić, Roland and Fischer, Ingo and Brixner, Tobias}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 22, pages = {15434-15444}, publisher = {The Royal Society of Chemistry}, title = {Disentangling the photochemistry of benzocyclobutenedione}, volume = 20, year = 2018 }

%0 Journal Article %1 C8CP01937A %A Ma, Xiaonan %A Wenzel, Michael %A Schmitt, Hans-Christian %A Flock, Marco %A Reusch, Engelbert %A Mitrić, Roland %A Fischer, Ingo %A Brixner, Tobias %D 2018 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 22 %P 15434-15444 %R 10.1039/C8CP01937A %T Disentangling the photochemistry of benzocyclobutenedione %U http://dx.doi.org/10.1039/C8CP01937A %V 20 %X The ultrafast photophysics and photochemistry of benzocyclobutenedione (BCBD) dissolved in dichloromethane is investigated by transient absorption spectroscopy in both the IR and the UV/Vis regime. The molecule is excited at 300 nm to the S3 (ππ*) state and a time scale from roughly 100 fs to several nanoseconds is covered. The initially excited S3 deactivates quickly to the lower-lying S1 (nπ*) state. Three parallel photochemical reaction pathways starting in the S1 state that compete with deactivation to S0 are identified in the transient IR spectra, two of them consisting of a sequence of steps. DFT/TDDFT calculations of the normal modes of the reactant and various photoproducts support the analysis of the transient spectra. The rapid internal conversion (IC) to the S1 state of BCBD is followed by a sub-picosecond vibrational relaxation (VR) to S1 (ν = 0). In parallel BCBD loses one carbonyl group and forms benzocyclopropenone, which subsequently rearranges to cyclopentadienylidene ketene. Ring opening in the S1 (ν = 0) state produces vibrationally hot bisketene, which cools within 22 ps. This reaction competes with the intramolecular rearrangement to singlet oxacarbene, which subsequently converts into the triplet carbene via intersystem crossing (ISC). The late-time product identified in the transient UV/Vis spectra is probably due to dimerization of the carbene. Molecular dynamics (MD) simulations of the early-time photochemistry of BCBD successfully reproduce the formation of the three main photoproducts.
Excited state dynamics and time-resolved photoelectron spectroscopy of para-xylylene. Issler, Kevin; Röder, Anja; Hirsch, Florian; Poisson, Lionel; Fischer, Ingo; Mitrić, Roland; Petersen, Jens. In Faraday Discuss., 212, pp. 83–100. The Royal Society of Chemistry, 2018.
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@article{C8FD00083B, abstract = {We investigated the excited-state dynamics of para-xylylene using a combination of field-induced surface hopping (FISH) simulations and time-resolved ionisation experiments. Our simulations predict an ultrafast decay of the initially excited bright state (S2/S3) to the S1 state on a sub-100 fs time scale{,} followed by return to the ground state within ∼1 ps. This is accompanied by a transient change of the biradical character of the molecule{,} as monitored by calculating natural orbital occupation numbers. Specifically{,} the initially low biradicality is increased by electronic excitation as well as by vibrational activation. Experimentally{,} para-xylylene was generated by pyrolysis from [2{,}2]paracyclophane and excited with 266 nm radiation into the S2/S3 bright state. The subsequent dynamics were followed using ionisation as the probe step{,} with both mass spectra and photoelectron spectra recorded as a function of pump–probe delay. The observed decay of photoelectron and photoion intensities closely matches the theoretical predictions and is consistent with the sequential mechanism found in the simulations. This mechanism exhibits characteristic signatures in both time-resolved mass and photoelectron spectra{,} in particular in the appearance of fragment ions that are exclusively generated from the S1 state. This allows for a separation of the S2 and S1 dynamics in the photoelectron and mass spectra. An excellent agreement between the observed and the simulated ion signal is observed.}, author = {Issler, Kevin and Röder, Anja and Hirsch, Florian and Poisson, Lionel and Fischer, Ingo and Mitrić, Roland and Petersen, Jens}, journal = {Faraday Discuss.}, keywords = {mitric}, pages = {83-100}, publisher = {The Royal Society of Chemistry}, title = {Excited state dynamics and time-resolved photoelectron spectroscopy of para-xylylene}, volume = 212, year = 2018 }

%0 Journal Article %1 C8FD00083B %A Issler, Kevin %A Röder, Anja %A Hirsch, Florian %A Poisson, Lionel %A Fischer, Ingo %A Mitrić, Roland %A Petersen, Jens %D 2018 %I The Royal Society of Chemistry %J Faraday Discuss. %P 83-100 %R 10.1039/C8FD00083B %T Excited state dynamics and time-resolved photoelectron spectroscopy of para-xylylene %U http://dx.doi.org/10.1039/C8FD00083B %V 212 %X We investigated the excited-state dynamics of para-xylylene using a combination of field-induced surface hopping (FISH) simulations and time-resolved ionisation experiments. Our simulations predict an ultrafast decay of the initially excited bright state (S2/S3) to the S1 state on a sub-100 fs time scale, followed by return to the ground state within ∼1 ps. This is accompanied by a transient change of the biradical character of the molecule, as monitored by calculating natural orbital occupation numbers. Specifically, the initially low biradicality is increased by electronic excitation as well as by vibrational activation. Experimentally, para-xylylene was generated by pyrolysis from [2{,}2]paracyclophane and excited with 266 nm radiation into the S2/S3 bright state. The subsequent dynamics were followed using ionisation as the probe step, with both mass spectra and photoelectron spectra recorded as a function of pump–probe delay. The observed decay of photoelectron and photoion intensities closely matches the theoretical predictions and is consistent with the sequential mechanism found in the simulations. This mechanism exhibits characteristic signatures in both time-resolved mass and photoelectron spectra, in particular in the appearance of fragment ions that are exclusively generated from the S1 state. This allows for a separation of the S2 and S1 dynamics in the photoelectron and mass spectra. An excellent agreement between the observed and the simulated ion signal is observed.
A block Jacobi method for complex skew-symmetric matrices with applications in the time-dependent variational principle. Humeniuk, Alexander; Mitrić, Roland. In Computer Physics Communications, 231, pp. 187–197. Elsevier BV, 2018.
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@article{Humeniuk_2018, author = {Humeniuk, Alexander and Mitrić, Roland}, journal = {Computer Physics Communications}, keywords = {mitric}, month = 10, pages = {187–197}, publisher = {Elsevier BV}, title = {A block Jacobi method for complex skew-symmetric matrices with applications in the time-dependent variational principle}, volume = 231, year = 2018 }

%0 Journal Article %1 Humeniuk_2018 %A Humeniuk, Alexander %A Mitrić, Roland %D 2018 %I Elsevier BV %J Computer Physics Communications %P 187–197 %R 10.1016/j.cpc.2018.04.026 %T A block Jacobi method for complex skew-symmetric matrices with applications in the time-dependent variational principle %U http://dx.doi.org/10.1016/j.cpc.2018.04.026 %V 231
Exciton Dynamics from Strong to Weak Coupling Limit Illustrated on a Series of Squaraine Dimers. Röhr, Merle I. S.; Marciniak, Henning; Hoche, Joscha; Schreck, Maximilian H.; Ceymann, Harald; Mitric, Roland; Lambert, Christoph. In The Journal of Physical Chemistry C, 122(15), pp. 8082–8093. American Chemical Society (ACS), 2018.
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@article{R_hr_2018, author = {Röhr, Merle I. S. and Marciniak, Henning and Hoche, Joscha and Schreck, Maximilian H. and Ceymann, Harald and Mitric, Roland and Lambert, Christoph}, journal = {The Journal of Physical Chemistry C}, keywords = {mitric}, month = {04}, number = 15, pages = {8082–8093}, publisher = {American Chemical Society (ACS)}, title = {Exciton Dynamics from Strong to Weak Coupling Limit Illustrated on a Series of Squaraine Dimers}, volume = 122, year = 2018 }

%0 Journal Article %1 R_hr_2018 %A Röhr, Merle I. S. %A Marciniak, Henning %A Hoche, Joscha %A Schreck, Maximilian H. %A Ceymann, Harald %A Mitric, Roland %A Lambert, Christoph %D 2018 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry C %N 15 %P 8082–8093 %R 10.1021/acs.jpcc.8b00847 %T Exciton Dynamics from Strong to Weak Coupling Limit Illustrated on a Series of Squaraine Dimers %U http://dx.doi.org/10.1021/acs.jpcc.8b00847 %V 122
Multistate metadynamics for automatic exploration of conical intersections. Lindner, Joachim O.; Röhr, Merle I. S.; Mitrić, Roland. In Physical Review A, 97(5). American Physical Society (APS), 2018.
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@article{Lindner_2018, author = {Lindner, Joachim O. and Röhr, Merle I. S. and Mitrić, Roland}, journal = {Physical Review A}, keywords = {mitric}, month = {05}, number = 5, publisher = {American Physical Society (APS)}, title = {Multistate metadynamics for automatic exploration of conical intersections}, volume = 97, year = 2018 }

%0 Journal Article %1 Lindner_2018 %A Lindner, Joachim O. %A Röhr, Merle I. S. %A Mitrić, Roland %D 2018 %I American Physical Society (APS) %J Physical Review A %N 5 %R 10.1103/physreva.97.052502 %T Multistate metadynamics for automatic exploration of conical intersections %U http://dx.doi.org/10.1103/PhysRevA.97.052502 %V 97
Diborene: Generation and Photoelectron Spectroscopy of an Inorganic Biradical. Schleier, Domenik; Humeniuk, Alexander; Reusch, Engelbert; Holzmeier, Fabian; Nunez-Reyes, Dianailys; Alcaraz, Christian; Garcia, Gustavo A.; Loison, Jean-Christophe; Fischer, Ingo; Mitric, Roland. In The Journal of Physical Chemistry Letters, 9(20), pp. 5921–5925. American Chemical Society (ACS), 2018.
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@article{Schleier_2018, author = {Schleier, Domenik and Humeniuk, Alexander and Reusch, Engelbert and Holzmeier, Fabian and Nunez-Reyes, Dianailys and Alcaraz, Christian and Garcia, Gustavo A. and Loison, Jean-Christophe and Fischer, Ingo and Mitric, Roland}, journal = {The Journal of Physical Chemistry Letters}, keywords = {mitric}, month = {09}, number = 20, pages = {5921–5925}, publisher = {American Chemical Society (ACS)}, title = {Diborene: Generation and Photoelectron Spectroscopy of an Inorganic Biradical}, volume = 9, year = 2018 }

%0 Journal Article %1 Schleier_2018 %A Schleier, Domenik %A Humeniuk, Alexander %A Reusch, Engelbert %A Holzmeier, Fabian %A Nunez-Reyes, Dianailys %A Alcaraz, Christian %A Garcia, Gustavo A. %A Loison, Jean-Christophe %A Fischer, Ingo %A Mitric, Roland %D 2018 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry Letters %N 20 %P 5921–5925 %R 10.1021/acs.jpclett.8b02338 %T Diborene: Generation and Photoelectron Spectroscopy of an Inorganic Biradical %U http://dx.doi.org/10.1021/acs.jpclett.8b02338 %V 9
Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding. Darghouth, Ala Aldin M. H. M.; Correa, Gabriela Calinao; Juillard, Sacha; Casida, Mark E.; Humeniuk, Alexander; Mitrić, Roland. In The Journal of Chemical Physics, 149(13). AIP Publishing, 2018.
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@article{Darghouth_2018, author = {Darghouth, Ala Aldin M. H. M. and Correa, Gabriela Calinao and Juillard, Sacha and Casida, Mark E. and Humeniuk, Alexander and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 10, number = 13, publisher = {AIP Publishing}, title = {Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding}, volume = 149, year = 2018 }

%0 Journal Article %1 Darghouth_2018 %A Darghouth, Ala Aldin M. H. M. %A Correa, Gabriela Calinao %A Juillard, Sacha %A Casida, Mark E. %A Humeniuk, Alexander %A Mitrić, Roland %D 2018 %I AIP Publishing %J The Journal of Chemical Physics %N 13 %R 10.1063/1.5025624 %T Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding %U http://dx.doi.org/10.1063/1.5025624 %V 149

2017[ to top ]

Cooperative water oxidation catalysis in a series of trinuclear metallosupramolecular ruthenium macrocycles. Kunz, Valentin; Lindner, Joachim O.; Schulze, Marcus; Röhr, Merle I. S.; Schmidt, David; Mitrić, Roland; Würthner, Frank. In Energy Environ. Sci., 10(10), pp. 2137–2153. The Royal Society of Chemistry, 2017.
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@article{C7EE01557G, abstract = {A series of trinuclear metallosupramolecular Ru(bda) macrocycles has been synthesized and the impact of the ring size on the catalytic activity in homogeneous water oxidation has been elucidated (bda = 2{,}2′-bipyridine-6{,}6′-dicarboxylate). Kinetic experiments revealed that for all macrocyclic catalysts a proton-coupled oxidation event is rate-determining. Distinct H/D kinetic isotope effects (KIE) have been observed for the individual macrocycles{,} which follow the same tendency like the catalytic activity where an intermediate ring size exhibits the best performance. To get insight into the different molecular properties{,} molecular dynamics simulations using a QM/MM approach have been performed for all reaction steps{,} revealing that the size of the cavity strongly influences the hydrogen-bonded water network inside the macrocyclic structure and thus{,} important proton-coupled reaction steps of the catalytic cycle. For the most active catalysts{,} all reactive sites point into the interior of the cavity{,} which is supported by a single crystal X-ray analysis of the largest macrocycle{,} and a cooperative effect between the individual Ru(bda) centers facilitating proton abstraction has been substantiated. On the other hand{,} different structural conformations predominate the smaller macrocycles{,} which prevent efficient interactions between the Ru(bda) centers.}, author = {Kunz, Valentin and Lindner, Joachim O. and Schulze, Marcus and Röhr, Merle I. S. and Schmidt, David and Mitrić, Roland and Würthner, Frank}, journal = {Energy Environ. Sci.}, keywords = {mitric}, number = 10, pages = {2137-2153}, publisher = {The Royal Society of Chemistry}, title = {Cooperative water oxidation catalysis in a series of trinuclear metallosupramolecular ruthenium macrocycles}, volume = 10, year = 2017 }

%0 Journal Article %1 C7EE01557G %A Kunz, Valentin %A Lindner, Joachim O. %A Schulze, Marcus %A Röhr, Merle I. S. %A Schmidt, David %A Mitrić, Roland %A Würthner, Frank %D 2017 %I The Royal Society of Chemistry %J Energy Environ. Sci. %N 10 %P 2137-2153 %R 10.1039/C7EE01557G %T Cooperative water oxidation catalysis in a series of trinuclear metallosupramolecular ruthenium macrocycles %U http://dx.doi.org/10.1039/C7EE01557G %V 10 %X A series of trinuclear metallosupramolecular Ru(bda) macrocycles has been synthesized and the impact of the ring size on the catalytic activity in homogeneous water oxidation has been elucidated (bda = 2{,}2′-bipyridine-6{,}6′-dicarboxylate). Kinetic experiments revealed that for all macrocyclic catalysts a proton-coupled oxidation event is rate-determining. Distinct H/D kinetic isotope effects (KIE) have been observed for the individual macrocycles, which follow the same tendency like the catalytic activity where an intermediate ring size exhibits the best performance. To get insight into the different molecular properties, molecular dynamics simulations using a QM/MM approach have been performed for all reaction steps, revealing that the size of the cavity strongly influences the hydrogen-bonded water network inside the macrocyclic structure and thus, important proton-coupled reaction steps of the catalytic cycle. For the most active catalysts, all reactive sites point into the interior of the cavity, which is supported by a single crystal X-ray analysis of the largest macrocycle, and a cooperative effect between the individual Ru(bda) centers facilitating proton abstraction has been substantiated. On the other hand, different structural conformations predominate the smaller macrocycles, which prevent efficient interactions between the Ru(bda) centers.
Deciphering environment effects in peptide bond solvation dynamics by experiment and theory. Wohlgemuth, Matthias; Miyazaki, Mitsuhiko; Tsukada, Kohei; Weiler, Martin; Dopfer, Otto; Fujii, Masaaki; Mitrić, Roland. In Phys. Chem. Chem. Phys., 19(33), pp. 22564–22572. The Royal Society of Chemistry, 2017.
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@article{C7CP03992A, abstract = {Most proteins work in aqueous solution and the interaction with water strongly affects their structure and function. However{,} experimentally the motion of a specific single water molecule is difficult to trace by conventional methods{,} because they average over the heterogeneous solvation structure of bulk water surrounding the protein. Here{,} we provide a detailed atomistic picture of the water rearrangement dynamics around the –CONH– peptide linkage in the two model systems formanilide and acetanilide{,} which simply differ by the presence of a methyl group at the peptide linkage. The combination of picosecond pump–probe time-resolved infrared spectroscopy and molecular dynamics simulations demonstrates that the solvation dynamics at the molecular level is strongly influenced by this small structural difference. The effective timescales for solvent migration triggered by ionization are mainly controlled by the efficiency of the kinetic energy redistribution rather than the shape of the potential energy surface. This approach provides a fundamental understanding of protein hydration and may help to design functional molecules in solution with tailored properties.}, author = {Wohlgemuth, Matthias and Miyazaki, Mitsuhiko and Tsukada, Kohei and Weiler, Martin and Dopfer, Otto and Fujii, Masaaki and Mitrić, Roland}, journal = {Phys. Chem. Chem. Phys.}, keywords = {fujii}, number = 33, pages = {22564-22572}, publisher = {The Royal Society of Chemistry}, title = {Deciphering environment effects in peptide bond solvation dynamics by experiment and theory}, volume = 19, year = 2017 }

%0 Journal Article %1 C7CP03992A %A Wohlgemuth, Matthias %A Miyazaki, Mitsuhiko %A Tsukada, Kohei %A Weiler, Martin %A Dopfer, Otto %A Fujii, Masaaki %A Mitrić, Roland %D 2017 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 33 %P 22564-22572 %R 10.1039/C7CP03992A %T Deciphering environment effects in peptide bond solvation dynamics by experiment and theory %U http://dx.doi.org/10.1039/C7CP03992A %V 19 %X Most proteins work in aqueous solution and the interaction with water strongly affects their structure and function. However, experimentally the motion of a specific single water molecule is difficult to trace by conventional methods, because they average over the heterogeneous solvation structure of bulk water surrounding the protein. Here, we provide a detailed atomistic picture of the water rearrangement dynamics around the –CONH– peptide linkage in the two model systems formanilide and acetanilide, which simply differ by the presence of a methyl group at the peptide linkage. The combination of picosecond pump–probe time-resolved infrared spectroscopy and molecular dynamics simulations demonstrates that the solvation dynamics at the molecular level is strongly influenced by this small structural difference. The effective timescales for solvent migration triggered by ionization are mainly controlled by the efficiency of the kinetic energy redistribution rather than the shape of the potential energy surface. This approach provides a fundamental understanding of protein hydration and may help to design functional molecules in solution with tailored properties.
The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimer. Hoche, Joscha; Schmitt, Hans-Christian; Humeniuk, Alexander; Fischer, Ingo; Mitrić, Roland; Röhr, Merle I. S. In Phys. Chem. Chem. Phys., 19(36), pp. 25002–25015. The Royal Society of Chemistry, 2017.
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@article{C7CP03990E, abstract = {The understanding of excimer formation in organic materials is of fundamental importance{,} since excimers profoundly influence their functional performance in applications such as light-harvesting{,} photovoltaics or organic electronics. We present a joint experimental and theoretical study of the ultrafast dynamics of excimer formation in the pyrene dimer in a supersonic jet{,} which is the archetype of an excimer forming system. We perform simulations of the nonadiabatic photodynamics in the frame of TDDFT that reveal two distinct excimer formation pathways in the gas-phase dimer. The first pathway involves local excited state relaxation close to the initial Franck–Condon geometry that is characterized by a strong excitation of the stacking coordinate exhibiting damped oscillations with a period of 350 fs that persist for several picoseconds. The second excimer forming pathway involves large amplitude oscillations along the parallel shift coordinate with a period of ≈900 fs that after intramolecular vibrational energy redistribution leads to the formation of a perfectly stacked dimer. The electronic relaxation within the excitonic manifold is mediated by the presence of intermolecular conical intersections formed between fully delocalized excitonic states. Such conical intersections may generally arise in stacked π-conjugated aggregates due to the interplay between the long-range and short-range electronic coupling. The simulations are supported by picosecond photoionization experiments in a supersonic jet that provide a time-constant for the excimer formation of around 6–7 ps{,} in good agreement with theory. Finally{,} in order to explore how the crystal environment influences the excimer formation dynamics we perform large scale QM/MM nonadiabatic dynamics simulations on a pyrene crystal in the framework of the long-range corrected tight-binding TDDFT. In contrast to the isolated dimer{,} the excimer formation in the crystal follows a single reaction pathway in which the initially excited parallel slip motion is strongly damped by the interaction with the surrounding molecules leading to the slow excimer stabilization on a picosecond time scale.}, author = {Hoche, Joscha and Schmitt, Hans-Christian and Humeniuk, Alexander and Fischer, Ingo and Mitrić, Roland and Röhr, Merle I. S.}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 36, pages = {25002-25015}, publisher = {The Royal Society of Chemistry}, title = {The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimer}, volume = 19, year = 2017 }

%0 Journal Article %1 C7CP03990E %A Hoche, Joscha %A Schmitt, Hans-Christian %A Humeniuk, Alexander %A Fischer, Ingo %A Mitrić, Roland %A Röhr, Merle I. S. %D 2017 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 36 %P 25002-25015 %R 10.1039/C7CP03990E %T The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimer %U http://dx.doi.org/10.1039/C7CP03990E %V 19 %X The understanding of excimer formation in organic materials is of fundamental importance, since excimers profoundly influence their functional performance in applications such as light-harvesting, photovoltaics or organic electronics. We present a joint experimental and theoretical study of the ultrafast dynamics of excimer formation in the pyrene dimer in a supersonic jet, which is the archetype of an excimer forming system. We perform simulations of the nonadiabatic photodynamics in the frame of TDDFT that reveal two distinct excimer formation pathways in the gas-phase dimer. The first pathway involves local excited state relaxation close to the initial Franck–Condon geometry that is characterized by a strong excitation of the stacking coordinate exhibiting damped oscillations with a period of 350 fs that persist for several picoseconds. The second excimer forming pathway involves large amplitude oscillations along the parallel shift coordinate with a period of ≈900 fs that after intramolecular vibrational energy redistribution leads to the formation of a perfectly stacked dimer. The electronic relaxation within the excitonic manifold is mediated by the presence of intermolecular conical intersections formed between fully delocalized excitonic states. Such conical intersections may generally arise in stacked π-conjugated aggregates due to the interplay between the long-range and short-range electronic coupling. The simulations are supported by picosecond photoionization experiments in a supersonic jet that provide a time-constant for the excimer formation of around 6–7 ps, in good agreement with theory. Finally, in order to explore how the crystal environment influences the excimer formation dynamics we perform large scale QM/MM nonadiabatic dynamics simulations on a pyrene crystal in the framework of the long-range corrected tight-binding TDDFT. In contrast to the isolated dimer, the excimer formation in the crystal follows a single reaction pathway in which the initially excited parallel slip motion is strongly damped by the interaction with the surrounding molecules leading to the slow excimer stabilization on a picosecond time scale.
Femtosecond dynamics of the 2-methylallyl radical: A computational and experimental study. Röder, Anja; Issler, Kevin; Poisson, Lionel; Humeniuk, Alexander; Wohlgemuth, Matthias; Comte, Michel; Lepetit, Fabien; Fischer, Ingo; Mitric, Roland; Petersen, Jens. In The Journal of Chemical Physics, 147(1). AIP Publishing, 2017.
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@article{R_der_2017, author = {Röder, Anja and Issler, Kevin and Poisson, Lionel and Humeniuk, Alexander and Wohlgemuth, Matthias and Comte, Michel and Lepetit, Fabien and Fischer, Ingo and Mitric, Roland and Petersen, Jens}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {02}, number = 1, publisher = {AIP Publishing}, title = {Femtosecond dynamics of the 2-methylallyl radical: A computational and experimental study}, volume = 147, year = 2017 }

%0 Journal Article %1 R_der_2017 %A Röder, Anja %A Issler, Kevin %A Poisson, Lionel %A Humeniuk, Alexander %A Wohlgemuth, Matthias %A Comte, Michel %A Lepetit, Fabien %A Fischer, Ingo %A Mitric, Roland %A Petersen, Jens %D 2017 %I AIP Publishing %J The Journal of Chemical Physics %N 1 %R 10.1063/1.4974150 %T Femtosecond dynamics of the 2-methylallyl radical: A computational and experimental study %U http://dx.doi.org/10.1063/1.4974150 %V 147
Ultrafast Photodynamics of Glucose. Petersen, Jens; Lindner, Joachim O.; Mitrić, Roland. In The Journal of Physical Chemistry B, 122(1), pp. 19–27. American Chemical Society (ACS), 2017.
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@article{Petersen_2017, author = {Petersen, Jens and Lindner, Joachim O. and Mitrić, Roland}, journal = {The Journal of Physical Chemistry B}, keywords = {mitric}, month = 12, number = 1, pages = {19–27}, publisher = {American Chemical Society (ACS)}, title = {Ultrafast Photodynamics of Glucose}, volume = 122, year = 2017 }

%0 Journal Article %1 Petersen_2017 %A Petersen, Jens %A Lindner, Joachim O. %A Mitrić, Roland %D 2017 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry B %N 1 %P 19–27 %R 10.1021/acs.jpcb.7b08602 %T Ultrafast Photodynamics of Glucose %U http://dx.doi.org/10.1021/acs.jpcb.7b08602 %V 122
DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B). Humeniuk, Alexander; Mitrić, Roland. In Computer Physics Communications, 221, pp. 174–202. Elsevier BV, 2017.
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@article{Humeniuk_2017, author = {Humeniuk, Alexander and Mitrić, Roland}, journal = {Computer Physics Communications}, keywords = {mitric}, month = 12, pages = {174–202}, publisher = {Elsevier BV}, title = {DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)}, volume = 221, year = 2017 }

%0 Journal Article %1 Humeniuk_2017 %A Humeniuk, Alexander %A Mitrić, Roland %D 2017 %I Elsevier BV %J Computer Physics Communications %P 174–202 %R 10.1016/j.cpc.2017.08.012 %T DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B) %U http://dx.doi.org/10.1016/j.cpc.2017.08.012 %V 221
Supramolecular Approaches to Improve the Performance of Ruthenium‐Based Water Oxidation Catalysts. Kunz, Valentin; Schmidt, David; Röhr, Merle I. S.; Mitrić, Roland; Würthner, Frank. In Advanced Energy Materials, 7(16). Wiley, 2017.
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@article{Kunz_2017, author = {Kunz, Valentin and Schmidt, David and Röhr, Merle I. S. and Mitrić, Roland and Würthner, Frank}, journal = {Advanced Energy Materials}, keywords = {mitric}, month = {06}, number = 16, publisher = {Wiley}, title = {Supramolecular Approaches to Improve the Performance of Ruthenium‐Based Water Oxidation Catalysts}, volume = 7, year = 2017 }

%0 Journal Article %1 Kunz_2017 %A Kunz, Valentin %A Schmidt, David %A Röhr, Merle I. S. %A Mitrić, Roland %A Würthner, Frank %D 2017 %I Wiley %J Advanced Energy Materials %N 16 %R 10.1002/aenm.201602939 %T Supramolecular Approaches to Improve the Performance of Ruthenium‐Based Water Oxidation Catalysts %U http://dx.doi.org/10.1002/aenm.201602939 %V 7

2016[ to top ]

Photochemical Chiral Symmetry Breaking in Alanine. Wohlgemuth, Matthias; Mitrić, Roland. In The Journal of Physical Chemistry A, 120(45), pp. 8976–8982. American Chemical Society (ACS), 2016.
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@article{Wohlgemuth_2016, author = {Wohlgemuth, Matthias and Mitrić, Roland}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = 11, number = 45, pages = {8976–8982}, publisher = {American Chemical Society (ACS)}, title = {Photochemical Chiral Symmetry Breaking in Alanine}, volume = 120, year = 2016 }

%0 Journal Article %1 Wohlgemuth_2016 %A Wohlgemuth, Matthias %A Mitrić, Roland %D 2016 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 45 %P 8976–8982 %R 10.1021/acs.jpca.6b07611 %T Photochemical Chiral Symmetry Breaking in Alanine %U http://dx.doi.org/10.1021/acs.jpca.6b07611 %V 120
First-principles simulation of light propagation and exciton dynamics in metal cluster nanostructures. Lisinetskaya, Polina G.; Röhr, Merle I. S.; Mitri’c}}}, Roland. In Applied Physics B, 122(6), p. 175. 2016.
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@article{Lisinetskaya2016, abstract = {We present a theoretical approach for the simulation of the electric field and exciton propagation in ordered arrays constructed of molecular-sized noble metal clusters bound to organic polymer templates. In order to describe the electronic coupling between individual constituents of the nanostructure we use the ab initio parameterized transition charge method which is more accurate than the usual dipole–dipole coupling. The electronic population dynamics in the nanostructure under an external laser pulse excitation is simulated by numerical integration of the time-dependent Schr{\"o}dinger equation employing the fully coupled Hamiltonian. The solution of the TDSE gives rise to time-dependent partial point charges for each subunit of the nanostructure, and the spatio-temporal electric field distribution is evaluated by means of classical electrodynamics methods. The time-dependent partial charges are determined based on the stationary partial and transition charges obtained in the framework of the TDDFT. In order to treat large plasmonic nanostructures constructed of many constituents, the approximate self-consistent iterative approach presented in (Lisinetskaya and Mitri{\'{c}} in Phys Rev B 89:035433, 2014) is modified to include the transition-charge-based interaction. The developed methods are used to study the optical response and exciton dynamics of {\$}{\$}{\backslash}hbox{\{}Ag{\}}{\_}{\{}3{\}}^{\{}+{\}}{\$}{\$}and porphyrin-Ag4 dimers. Subsequently, the spatio-temporal electric field distribution in a ring constructed of ten porphyrin-Ag4 subunits under the action of circularly polarized laser pulse is simulated. The presented methodology provides a theoretical basis for the investigation of coupled light-exciton propagation in nanoarchitectures built from molecular size metal nanoclusters in which quantum confinement effects are important.}, author = {Lisinetskaya, Polina G. and R{\"o}hr, Merle I. S. and Mitri{\'{c}}, Roland}, journal = {Applied Physics B}, keywords = {mitric}, month = {06}, number = 6, pages = 175, title = {First-principles simulation of light propagation and exciton dynamics in metal cluster nanostructures}, volume = 122, year = 2016 }

%0 Journal Article %1 Lisinetskaya2016 %A Lisinetskaya, Polina G. %A Röhr, Merle I. S. %A Mitri'c}}}, Roland %D 2016 %J Applied Physics B %N 6 %P 175 %R 10.1007/s00340-016-6436-6 %T First-principles simulation of light propagation and exciton dynamics in metal cluster nanostructures %U https://doi.org/10.1007/s00340-016-6436-6 %V 122 %X We present a theoretical approach for the simulation of the electric field and exciton propagation in ordered arrays constructed of molecular-sized noble metal clusters bound to organic polymer templates. In order to describe the electronic coupling between individual constituents of the nanostructure we use the ab initio parameterized transition charge method which is more accurate than the usual dipole--dipole coupling. The electronic population dynamics in the nanostructure under an external laser pulse excitation is simulated by numerical integration of the time-dependent Schrödinger equation employing the fully coupled Hamiltonian. The solution of the TDSE gives rise to time-dependent partial point charges for each subunit of the nanostructure, and the spatio-temporal electric field distribution is evaluated by means of classical electrodynamics methods. The time-dependent partial charges are determined based on the stationary partial and transition charges obtained in the framework of the TDDFT. In order to treat large plasmonic nanostructures constructed of many constituents, the approximate self-consistent iterative approach presented in (Lisinetskaya and Mitri\'c}}} in Phys Rev B 89:035433, 2014) is modified to include the transition-charge-based interaction. The developed methods are used to study the optical response and exciton dynamics of {\$$}{\$$}{\backslash}hbox{\{}Ag{\}}{\_}{\{}3{\}}^{\{}+{\}}{\$$}{\$$}and porphyrin-Ag4 dimers. Subsequently, the spatio-temporal electric field distribution in a ring constructed of ten porphyrin-Ag4 subunits under the action of circularly polarized laser pulse is simulated. The presented methodology provides a theoretical basis for the investigation of coupled light-exciton propagation in nanoarchitectures built from molecular size metal nanoclusters in which quantum confinement effects are important.
Excitonic Properties of Ordered Metal Nanocluster Arrays: 2D Silver Clusters at Multiporphyrin Templates. Röhr, Merle I. S.; Lisinetskaya, Polina G.; Mitric, Roland. In The Journal of Physical Chemistry A, 120(26), pp. 4465–4472. American Chemical Society (ACS), 2016.
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@article{R_hr_2016, author = {Röhr, Merle I. S. and Lisinetskaya, Polina G. and Mitric, Roland}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {06}, number = 26, pages = {4465–4472}, publisher = {American Chemical Society (ACS)}, title = {Excitonic Properties of Ordered Metal Nanocluster Arrays: 2D Silver Clusters at Multiporphyrin Templates}, volume = 120, year = 2016 }

%0 Journal Article %1 R_hr_2016 %A Röhr, Merle I. S. %A Lisinetskaya, Polina G. %A Mitric, Roland %D 2016 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 26 %P 4465–4472 %R 10.1021/acs.jpca.6b04243 %T Excitonic Properties of Ordered Metal Nanocluster Arrays: 2D Silver Clusters at Multiporphyrin Templates %U http://dx.doi.org/10.1021/acs.jpca.6b04243 %V 120
Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states. Humeniuk, Alexander; Mitrić, Roland. In The Journal of Chemical Physics, 144(23). AIP Publishing, 2016.
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@article{Humeniuk_2016, author = {Humeniuk, Alexander and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {06}, number = 23, publisher = {AIP Publishing}, title = {Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states}, volume = 144, year = 2016 }

%0 Journal Article %1 Humeniuk_2016 %A Humeniuk, Alexander %A Mitrić, Roland %D 2016 %I AIP Publishing %J The Journal of Chemical Physics %N 23 %R 10.1063/1.4954189 %T Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states %U http://dx.doi.org/10.1063/1.4954189 %V 144
Dynamics of Isolated 1,8-Naphthalimide and N-Methyl-1,8-naphthalimide: An Experimental and Computational Study. Gerbich, Thiemo; Schmitt, Hans-Christian; Fischer, Ingo; Mitrić, Roland; Petersen, Jens. In The Journal of Physical Chemistry A, 120(13), pp. 2089–2095. American Chemical Society (ACS), 2016.
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@article{Gerbich_2016, author = {Gerbich, Thiemo and Schmitt, Hans-Christian and Fischer, Ingo and Mitrić, Roland and Petersen, Jens}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {03}, number = 13, pages = {2089–2095}, publisher = {American Chemical Society (ACS)}, title = {Dynamics of Isolated 1,8-Naphthalimide and N-Methyl-1,8-naphthalimide: An Experimental and Computational Study}, volume = 120, year = 2016 }

%0 Journal Article %1 Gerbich_2016 %A Gerbich, Thiemo %A Schmitt, Hans-Christian %A Fischer, Ingo %A Mitrić, Roland %A Petersen, Jens %D 2016 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 13 %P 2089–2095 %R 10.1021/acs.jpca.6b01226 %T Dynamics of Isolated 1,8-Naphthalimide and N-Methyl-1,8-naphthalimide: An Experimental and Computational Study %U http://dx.doi.org/10.1021/acs.jpca.6b01226 %V 120
Vibrationally resolved optical spectra and ultrafast electronic relaxation dynamics of diamantane. Röhr, Merle I. S.; Mitrić, Roland; Petersen, Jens. In Phys. Chem. Chem. Phys., 18(12), pp. 8701–8709. The Royal Society of Chemistry, 2016.
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@article{C6CP00137H, abstract = {We present theoretical simulations of the vibrationally resolved photoabsorption and photoemission spectra of diamantane combined with nonadiabatic dynamics simulations in order to identify the state responsible for the measured photoluminescence of diamantane and to determine the mechanism and the time-scales of the electronic state relaxation. Diamantane is a prototype representative of the diamondoid class of hydrocarbons which have recently gained significant interest due to their unique electronic properties. This molecule is characterised by an almost dark first excited state{,} which therefore cannot be directly excited. Moreover{,} the calculated vertical transition from the geometrically relaxed first excited state to the ground state also bears no intensity. However{,} recent experiments suggest that the observed photoluminescence originates from the lowest excited state. We have performed spectral simulations in the frame of the Herzberg–Teller approximation for vibronic transitions{,} which goes beyond the Franck–Condon approximation of constant transition dipole moments and takes into account their linear dependence on the geometrical deformations. In this way{,} the available experimental spectrum could be fully reproduced{,} resolving the issue about the origin of the photoluminescence. Moreover{,} the photoemission from the first excited state also implies that ultrafast nonradiative processes have to take place after the initial excitation of the bright electronic states. We have determined the mechanism and time-scales of these relaxation processes by performing nonadiabatic dynamics simulations in the manifold of s- and p-type Rydberg excited states. The simulations demonstrate that the lowest excited electronic state of diamantane gains significant population from higher-lying states already after several hundreds of femtoseconds. Thus{,} our dynamics simulations combined with spectra calculated using the Herzberg–Teller approximation allow us to fully explain the observed photoabsorption and photoemission properties of diamantane.}, author = {Röhr, Merle I. S. and Mitrić, Roland and Petersen, Jens}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 12, pages = {8701-8709}, publisher = {The Royal Society of Chemistry}, title = {Vibrationally resolved optical spectra and ultrafast electronic relaxation dynamics of diamantane}, volume = 18, year = 2016 }

%0 Journal Article %1 C6CP00137H %A Röhr, Merle I. S. %A Mitrić, Roland %A Petersen, Jens %D 2016 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 12 %P 8701-8709 %R 10.1039/C6CP00137H %T Vibrationally resolved optical spectra and ultrafast electronic relaxation dynamics of diamantane %U http://dx.doi.org/10.1039/C6CP00137H %V 18 %X We present theoretical simulations of the vibrationally resolved photoabsorption and photoemission spectra of diamantane combined with nonadiabatic dynamics simulations in order to identify the state responsible for the measured photoluminescence of diamantane and to determine the mechanism and the time-scales of the electronic state relaxation. Diamantane is a prototype representative of the diamondoid class of hydrocarbons which have recently gained significant interest due to their unique electronic properties. This molecule is characterised by an almost dark first excited state, which therefore cannot be directly excited. Moreover, the calculated vertical transition from the geometrically relaxed first excited state to the ground state also bears no intensity. However, recent experiments suggest that the observed photoluminescence originates from the lowest excited state. We have performed spectral simulations in the frame of the Herzberg–Teller approximation for vibronic transitions, which goes beyond the Franck–Condon approximation of constant transition dipole moments and takes into account their linear dependence on the geometrical deformations. In this way, the available experimental spectrum could be fully reproduced, resolving the issue about the origin of the photoluminescence. Moreover, the photoemission from the first excited state also implies that ultrafast nonradiative processes have to take place after the initial excitation of the bright electronic states. We have determined the mechanism and time-scales of these relaxation processes by performing nonadiabatic dynamics simulations in the manifold of s- and p-type Rydberg excited states. The simulations demonstrate that the lowest excited electronic state of diamantane gains significant population from higher-lying states already after several hundreds of femtoseconds. Thus, our dynamics simulations combined with spectra calculated using the Herzberg–Teller approximation allow us to fully explain the observed photoabsorption and photoemission properties of diamantane.
Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au3−[H2O]n (n = 0–2). Lisinetskaya, Polina G.; Braun, Christian; Proch, Sebastian; Kim, Young Dok; Ganteför, Gerd; Mitrić, Roland. In Phys. Chem. Chem. Phys., 18(9), pp. 6411–6419. The Royal Society of Chemistry, 2016.
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@article{C5CP04297F, abstract = {We present a joint theoretical and experimental study of excited state dynamics in pure and hydrated anionic gold clusters Au3−[H2O]n (n = 0–2). We employ mixed quantum-classical dynamics combined with femtosecond time-resolved photoelectron spectroscopy in order to investigate the influence of hydration on excited state lifetimes and photo-dissociation dynamics. A gradual decrease of the excited state lifetime with the number of adsorbed water molecules as well as gold cluster fragmentation quenching by two or more water molecules are observed both in experiment and in simulations. Non-radiative relaxation and dissociation in excited states are found to be responsible for the excited state population depletion. Time constants of these two processes strongly depend on the number of water molecules leading to the possibility to modulate excited state dynamics and fragmentation of the anionic cluster by adsorption of water molecules.}, author = {Lisinetskaya, Polina G. and Braun, Christian and Proch, Sebastian and Kim, Young Dok and Ganteför, Gerd and Mitrić, Roland}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 9, pages = {6411-6419}, publisher = {The Royal Society of Chemistry}, title = {Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au3−[H2O]n (n = 0–2)}, volume = 18, year = 2016 }

%0 Journal Article %1 C5CP04297F %A Lisinetskaya, Polina G. %A Braun, Christian %A Proch, Sebastian %A Kim, Young Dok %A Ganteför, Gerd %A Mitrić, Roland %D 2016 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 9 %P 6411-6419 %R 10.1039/C5CP04297F %T Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au3−[H2O]n (n = 0–2) %U http://dx.doi.org/10.1039/C5CP04297F %V 18 %X We present a joint theoretical and experimental study of excited state dynamics in pure and hydrated anionic gold clusters Au3−[H2O]n (n = 0–2). We employ mixed quantum-classical dynamics combined with femtosecond time-resolved photoelectron spectroscopy in order to investigate the influence of hydration on excited state lifetimes and photo-dissociation dynamics. A gradual decrease of the excited state lifetime with the number of adsorbed water molecules as well as gold cluster fragmentation quenching by two or more water molecules are observed both in experiment and in simulations. Non-radiative relaxation and dissociation in excited states are found to be responsible for the excited state population depletion. Time constants of these two processes strongly depend on the number of water molecules leading to the possibility to modulate excited state dynamics and fragmentation of the anionic cluster by adsorption of water molecules.

2015[ to top ]

Laser-induced fluorescence of free diamondoid molecules. Richter, Robert; Röhr, Merle I. S.; Zimmermann, Tobias; Petersen, Jens; Heidrich, Christoph; Rahner, Ramon; Möller, Thomas; Dahl, Jeremy E.; Carlson, Robert M. K.; Mitric, Roland; Rander, Torbjörn; Merli, Andrea. In Phys. Chem. Chem. Phys., 17(6), pp. 4739–4749. The Royal Society of Chemistry, 2015.
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@article{C4CP04423A, abstract = {We observe the fluorescence of pristine diamondoids in the gas phase{,} excited using narrow band ultraviolet laser light. The emission spectra show well-defined features{,} which can be attributed to transitions from the excited electronic state into different vibrational modes of the electronic ground state. We assign the normal modes responsible for the vibrational bands{,} and determine the geometry of the excited states. Calculations indicate that for large diamondoids{,} the spectral bands do not result from progressions of single modes{,} but rather from combination bands composed of a large number of Δv = 1 transitions. The vibrational modes determining the spectral envelope can mainly be assigned to wagging and twisting modes of the surface atoms. We conclude that our theoretical approach accurately describes the photophysics in diamondoids and possibly other hydrocarbons in general.}, author = {Richter, Robert and Röhr, Merle I. S. and Zimmermann, Tobias and Petersen, Jens and Heidrich, Christoph and Rahner, Ramon and Möller, Thomas and Dahl, Jeremy E. and Carlson, Robert M. K. and Mitric, Roland and Rander, Torbjörn and Merli, Andrea}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 6, pages = {4739-4749}, publisher = {The Royal Society of Chemistry}, title = {Laser-induced fluorescence of free diamondoid molecules}, volume = 17, year = 2015 }

%0 Journal Article %1 C4CP04423A %A Richter, Robert %A Röhr, Merle I. S. %A Zimmermann, Tobias %A Petersen, Jens %A Heidrich, Christoph %A Rahner, Ramon %A Möller, Thomas %A Dahl, Jeremy E. %A Carlson, Robert M. K. %A Mitric, Roland %A Rander, Torbjörn %A Merli, Andrea %D 2015 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 6 %P 4739-4749 %R 10.1039/C4CP04423A %T Laser-induced fluorescence of free diamondoid molecules %U http://dx.doi.org/10.1039/C4CP04423A %V 17 %X We observe the fluorescence of pristine diamondoids in the gas phase, excited using narrow band ultraviolet laser light. The emission spectra show well-defined features, which can be attributed to transitions from the excited electronic state into different vibrational modes of the electronic ground state. We assign the normal modes responsible for the vibrational bands, and determine the geometry of the excited states. Calculations indicate that for large diamondoids, the spectral bands do not result from progressions of single modes, but rather from combination bands composed of a large number of Δv = 1 transitions. The vibrational modes determining the spectral envelope can mainly be assigned to wagging and twisting modes of the surface atoms. We conclude that our theoretical approach accurately describes the photophysics in diamondoids and possibly other hydrocarbons in general.
Single water solvation dynamics in the 4-aminobenzonitrile–water cluster cation revealed by picosecond time-resolved infrared spectroscopy. Miyazaki, Mitsuhiko; Nakamura, Takashi; Wohlgemuth, Matthias; Mitrić, Roland; Dopfer, Otto; Fujii, Masaaki. In Phys. Chem. Chem. Phys., 17(44), pp. 29969–29977. The Royal Society of Chemistry, 2015.
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@article{C5CP05400A, abstract = {The dynamics of a solvent is important for many chemical and biological processes. Here{,} the migration dynamics of a single water molecule is triggered by the photoionization of the 4-aminobenzonitrile–water (4ABN–W) cluster and monitored in real time by picosecond time-resolved IR (ps TRIR) spectroscopy. In the neutral cluster{,} water is hydrogen-bonded to the CN group. When this CN-bound cluster is selectively ionized with an excess energy of 1238 cm−1{,} water migrates with a lifetime of τ = 17 ps from the CN to the NH2 group{,} forming a more stable 4ABN+–W(NH) isomer with a yield of unity. By decreasing the ionization excess energy{,} the yield of the CN → NH2 reaction is reduced. The relatively slow migration in comparison to the ionization-induced solvent dynamics in the related acetanilide–water cluster cation (τ = 5 ps) is discussed in terms of the internal excess energy after photoionization and the shape of the potential energy surface.}, author = {Miyazaki, Mitsuhiko and Nakamura, Takashi and Wohlgemuth, Matthias and Mitrić, Roland and Dopfer, Otto and Fujii, Masaaki}, journal = {Phys. Chem. Chem. Phys.}, keywords = {fujii}, number = 44, pages = {29969-29977}, publisher = {The Royal Society of Chemistry}, title = {Single water solvation dynamics in the 4-aminobenzonitrile–water cluster cation revealed by picosecond time-resolved infrared spectroscopy}, volume = 17, year = 2015 }

%0 Journal Article %1 C5CP05400A %A Miyazaki, Mitsuhiko %A Nakamura, Takashi %A Wohlgemuth, Matthias %A Mitrić, Roland %A Dopfer, Otto %A Fujii, Masaaki %D 2015 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 44 %P 29969-29977 %R 10.1039/C5CP05400A %T Single water solvation dynamics in the 4-aminobenzonitrile–water cluster cation revealed by picosecond time-resolved infrared spectroscopy %U http://dx.doi.org/10.1039/C5CP05400A %V 17 %X The dynamics of a solvent is important for many chemical and biological processes. Here, the migration dynamics of a single water molecule is triggered by the photoionization of the 4-aminobenzonitrile–water (4ABN–W) cluster and monitored in real time by picosecond time-resolved IR (ps TRIR) spectroscopy. In the neutral cluster, water is hydrogen-bonded to the CN group. When this CN-bound cluster is selectively ionized with an excess energy of 1238 cm−1, water migrates with a lifetime of τ = 17 ps from the CN to the NH2 group, forming a more stable 4ABN+–W(NH) isomer with a yield of unity. By decreasing the ionization excess energy, the yield of the CN → NH2 reaction is reduced. The relatively slow migration in comparison to the ionization-induced solvent dynamics in the related acetanilide–water cluster cation (τ = 5 ps) is discussed in terms of the internal excess energy after photoionization and the shape of the potential energy surface.
Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates. Megow, Jörg; Röhr, Merle I. S.; Schmidt am Busch, Marcel; Renger, Thomas; Mitrić, Roland; Kirstein, Stefan; Rabe, Jürgen P.; May, Volkhard. In Phys. Chem. Chem. Phys., 17(10), pp. 6741–6747. The Royal Society of Chemistry, 2015.
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@article{C4CP05945J, abstract = {The simulation of the optical properties of supramolecular aggregates requires the development of methods{,} which are able to treat a large number of coupled chromophores interacting with the environment. Since it is currently not possible to treat large systems by quantum chemistry{,} the Frenkel exciton model is a valuable alternative. In this work we show how the Frenkel exciton model can be extended in order to explain the excitonic spectra of a specific double-walled tubular dye aggregate explicitly taking into account dispersive energy shifts of ground and excited states due to van der Waals interaction with all surrounding molecules. The experimentally observed splitting is well explained by the site-dependent energy shift of molecules placed at the inner or outer side of the double-walled tube{,} respectively. Therefore we can conclude that inclusion of the site-dependent dispersive effect in the theoretical description of optical properties of nanoscaled dye aggregates is mandatory.}, author = {Megow, Jörg and Röhr, Merle I. S. and Schmidt am Busch, Marcel and Renger, Thomas and Mitrić, Roland and Kirstein, Stefan and Rabe, Jürgen P. and May, Volkhard}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 10, pages = {6741-6747}, publisher = {The Royal Society of Chemistry}, title = {Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates}, volume = 17, year = 2015 }

%0 Journal Article %1 C4CP05945J %A Megow, Jörg %A Röhr, Merle I. S. %A Schmidt am Busch, Marcel %A Renger, Thomas %A Mitrić, Roland %A Kirstein, Stefan %A Rabe, Jürgen P. %A May, Volkhard %D 2015 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 10 %P 6741-6747 %R 10.1039/C4CP05945J %T Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates %U http://dx.doi.org/10.1039/C4CP05945J %V 17 %X The simulation of the optical properties of supramolecular aggregates requires the development of methods, which are able to treat a large number of coupled chromophores interacting with the environment. Since it is currently not possible to treat large systems by quantum chemistry, the Frenkel exciton model is a valuable alternative. In this work we show how the Frenkel exciton model can be extended in order to explain the excitonic spectra of a specific double-walled tubular dye aggregate explicitly taking into account dispersive energy shifts of ground and excited states due to van der Waals interaction with all surrounding molecules. The experimentally observed splitting is well explained by the site-dependent energy shift of molecules placed at the inner or outer side of the double-walled tube, respectively. Therefore we can conclude that inclusion of the site-dependent dispersive effect in the theoretical description of optical properties of nanoscaled dye aggregates is mandatory.
Long-range correction for tight-binding TD-DFT. Humeniuk, Alexander; Mitrić, Roland. In The Journal of Chemical Physics, 143(13). AIP Publishing, 2015.
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@article{Humeniuk_2015, author = {Humeniuk, Alexander and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 10, number = 13, publisher = {AIP Publishing}, title = {Long-range correction for tight-binding TD-DFT}, volume = 143, year = 2015 }

%0 Journal Article %1 Humeniuk_2015 %A Humeniuk, Alexander %A Mitrić, Roland %D 2015 %I AIP Publishing %J The Journal of Chemical Physics %N 13 %R 10.1063/1.4931179 %T Long-range correction for tight-binding TD-DFT %U http://dx.doi.org/10.1063/1.4931179 %V 143
Time-Resolved Study of 1,8-Naphthalic Anhydride and 1,4,5,8-Naphthalene-tetracarboxylic Dianhydride. Gerbich, Thiemo; Schmitt, Hans-Christian; Fischer, Ingo; Petersen, Jens; Albert, Julian; Mitrić, Roland. In The Journal of Physical Chemistry A, 119(23), pp. 6006–6016. American Chemical Society (ACS), 2015.
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@article{Gerbich_2015, author = {Gerbich, Thiemo and Schmitt, Hans-Christian and Fischer, Ingo and Petersen, Jens and Albert, Julian and Mitrić, Roland}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {02}, number = 23, pages = {6006–6016}, publisher = {American Chemical Society (ACS)}, title = {Time-Resolved Study of 1,8-Naphthalic Anhydride and 1,4,5,8-Naphthalene-tetracarboxylic Dianhydride}, volume = 119, year = 2015 }

%0 Journal Article %1 Gerbich_2015 %A Gerbich, Thiemo %A Schmitt, Hans-Christian %A Fischer, Ingo %A Petersen, Jens %A Albert, Julian %A Mitrić, Roland %D 2015 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 23 %P 6006–6016 %R 10.1021/jp511843q %T Time-Resolved Study of 1,8-Naphthalic Anhydride and 1,4,5,8-Naphthalene-tetracarboxylic Dianhydride %U http://dx.doi.org/10.1021/jp511843q %V 119
Optimal control of light propagation and exciton transfer in arrays of molecular-like noble-metal clusters. Lisinetskaya, Polina G.; Mitrić, Roland. In Physical Review B, 91(12). American Physical Society (APS), 2015.
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@article{Lisinetskaya_2015, author = {Lisinetskaya, Polina G. and Mitrić, Roland}, journal = {Physical Review B}, keywords = {mitric}, month = {03}, number = 12, publisher = {American Physical Society (APS)}, title = {Optimal control of light propagation and exciton transfer in arrays of molecular-like noble-metal clusters}, volume = 91, year = 2015 }

%0 Journal Article %1 Lisinetskaya_2015 %A Lisinetskaya, Polina G. %A Mitrić, Roland %D 2015 %I American Physical Society (APS) %J Physical Review B %N 12 %R 10.1103/physrevb.91.125436 %T Optimal control of light propagation and exciton transfer in arrays of molecular-like noble-metal clusters %U http://dx.doi.org/10.1103/PhysRevB.91.125436 %V 91
Energy Transfer Between Squaraine Polymer Sections: From Helix to Zigzag and All the Way Back. Lambert, Christoph; Koch, Federico; Völker, Sebastian F.; Schmiedel, Alexander; Holzapfel, Marco; Humeniuk, Alexander; Röhr, Merle I. S.; Mitric, Roland; Brixner, Tobias. In Journal of the American Chemical Society, 137(24), pp. 7851–7861. American Chemical Society (ACS), 2015.
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@article{Lambert_2015, author = {Lambert, Christoph and Koch, Federico and Völker, Sebastian F. and Schmiedel, Alexander and Holzapfel, Marco and Humeniuk, Alexander and Röhr, Merle I. S. and Mitric, Roland and Brixner, Tobias}, journal = {Journal of the American Chemical Society}, keywords = {mitric}, month = {06}, number = 24, pages = {7851–7861}, publisher = {American Chemical Society (ACS)}, title = {Energy Transfer Between Squaraine Polymer Sections: From Helix to Zigzag and All the Way Back}, volume = 137, year = 2015 }

%0 Journal Article %1 Lambert_2015 %A Lambert, Christoph %A Koch, Federico %A Völker, Sebastian F. %A Schmiedel, Alexander %A Holzapfel, Marco %A Humeniuk, Alexander %A Röhr, Merle I. S. %A Mitric, Roland %A Brixner, Tobias %D 2015 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 24 %P 7851–7861 %R 10.1021/jacs.5b03644 %T Energy Transfer Between Squaraine Polymer Sections: From Helix to Zigzag and All the Way Back %U http://dx.doi.org/10.1021/jacs.5b03644 %V 137

2014[ to top ]

The nature of electronic excitations at the metal–bioorganic interface illustrated on histidine–silver hybrids. Sanader, Željka; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Bellina, Bruno; Antoine, Rodolphe; Dugourd, Philippe. In Phys. Chem. Chem. Phys., 16(3), pp. 1257–1261. The Royal Society of Chemistry, 2014.
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@article{C3CP52712C, abstract = {We present a joint theoretical and experimental study of the structure selective optical properties of cationic and anionic histidine–silver complexes with Ag and Ag3 which were prepared in the gas phase using mass spectroscopy coupled to electrospray ion source. Our TDDFT calculations provide general insight into the nature of electronic excitations at the metal–bioorganic interface that involve π–π* excitation within bioorganic subunits{,} charge transfer between two subunits and intrametallic excitations. The binding of silver to histidine{,} one of the most important amino acids{,} induces red shift in the optical absorption of protonated histidine particularly for anionic species. The presence of the smallest metallic subunit Ag3 increases the intensity of low energy transitions of histidine illustrating a metal cluster-induced enhancement of absorption of biomolecules in hybrid systems. Comparison of calculated absorption spectra with experimental photofragmentation yield provides structural assignment of the measured spectroscopic patterns. Our findings may serve to establish silver-labeling as the tool for the detection of histidine or histidine-tagged proteins.}, author = {Sanader, Željka and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Bellina, Bruno and Antoine, Rodolphe and Dugourd, Philippe}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 3, pages = {1257-1261}, publisher = {The Royal Society of Chemistry}, title = {The nature of electronic excitations at the metal–bioorganic interface illustrated on histidine–silver hybrids}, volume = 16, year = 2014 }

%0 Journal Article %1 C3CP52712C %A Sanader, Željka %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Bellina, Bruno %A Antoine, Rodolphe %A Dugourd, Philippe %D 2014 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 3 %P 1257-1261 %R 10.1039/C3CP52712C %T The nature of electronic excitations at the metal–bioorganic interface illustrated on histidine–silver hybrids %U http://dx.doi.org/10.1039/C3CP52712C %V 16 %X We present a joint theoretical and experimental study of the structure selective optical properties of cationic and anionic histidine–silver complexes with Ag and Ag3 which were prepared in the gas phase using mass spectroscopy coupled to electrospray ion source. Our TDDFT calculations provide general insight into the nature of electronic excitations at the metal–bioorganic interface that involve π–π* excitation within bioorganic subunits, charge transfer between two subunits and intrametallic excitations. The binding of silver to histidine, one of the most important amino acids, induces red shift in the optical absorption of protonated histidine particularly for anionic species. The presence of the smallest metallic subunit Ag3 increases the intensity of low energy transitions of histidine illustrating a metal cluster-induced enhancement of absorption of biomolecules in hybrid systems. Comparison of calculated absorption spectra with experimental photofragmentation yield provides structural assignment of the measured spectroscopic patterns. Our findings may serve to establish silver-labeling as the tool for the detection of histidine or histidine-tagged proteins.
Photodissociation dynamics of propargylene, HCCCH. Giegerich, Jens; Petersen, Jens; Mitrić, Roland; Fischer, Ingo. In Phys. Chem. Chem. Phys., 16(13), pp. 6294–6302. The Royal Society of Chemistry, 2014.
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@article{C3CP53213E, abstract = {We report a joint theoretical and experimental study on the photodissociation of the C3H2 isomer propargylene{,} HCCCH{,} combining velocity map imaging with nonadiabatic trajectory surface hopping calculations. Propargylene loses an H-atom{,} after laser excitation at around 250 nm{,} presumably to the T6 state. The photofragment angular distribution exhibits only a very small anisotropy{,} but the H-atom translational energy distribution extends to high energies and shows an expectation value of 〈fT〉{,} the fraction of excess energy released as translation{,} of 48%{,} outside the range expected for a statistical reaction mechanism. The computations suggest a predissociation in the T4–T6 state and lead to a translational energy distribution and photofragment angular distribution that match the experimentally observed ones very well.}, author = {Giegerich, Jens and Petersen, Jens and Mitrić, Roland and Fischer, Ingo}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 13, pages = {6294-6302}, publisher = {The Royal Society of Chemistry}, title = {Photodissociation dynamics of propargylene{,} HCCCH}, volume = 16, year = 2014 }

%0 Journal Article %1 C3CP53213E %A Giegerich, Jens %A Petersen, Jens %A Mitrić, Roland %A Fischer, Ingo %D 2014 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 13 %P 6294-6302 %R 10.1039/C3CP53213E %T Photodissociation dynamics of propargylene, HCCCH %U http://dx.doi.org/10.1039/C3CP53213E %V 16 %X We report a joint theoretical and experimental study on the photodissociation of the C3H2 isomer propargylene, HCCCH, combining velocity map imaging with nonadiabatic trajectory surface hopping calculations. Propargylene loses an H-atom, after laser excitation at around 250 nm, presumably to the T6 state. The photofragment angular distribution exhibits only a very small anisotropy, but the H-atom translational energy distribution extends to high energies and shows an expectation value of 〈fT〉, the fraction of excess energy released as translation, of 48%, outside the range expected for a statistical reaction mechanism. The computations suggest a predissociation in the T4–T6 state and lead to a translational energy distribution and photofragment angular distribution that match the experimentally observed ones very well.
Ab initiosimulations of light propagation in silver cluster nanostructures. Lisinetskaya, Polina G.; Mitrić, Roland. In Physical Review B, 89(3). American Physical Society (APS), 2014.
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@article{Lisinetskaya_2014, author = {Lisinetskaya, Polina G. and Mitrić, Roland}, journal = {Physical Review B}, keywords = {mitric}, month = {01}, number = 3, publisher = {American Physical Society (APS)}, title = {Ab initiosimulations of light propagation in silver cluster nanostructures}, volume = 89, year = 2014 }

%0 Journal Article %1 Lisinetskaya_2014 %A Lisinetskaya, Polina G. %A Mitrić, Roland %D 2014 %I American Physical Society (APS) %J Physical Review B %N 3 %R 10.1103/physrevb.89.035433 %T Ab initiosimulations of light propagation in silver cluster nanostructures %U http://dx.doi.org/10.1103/PhysRevB.89.035433 %V 89
Size and shape dependent photoluminescence and excited state decay rates of diamondoids. Richter, Robert; Wolter, David; Zimmermann, Tobias; Landt, Lasse; Knecht, Andre; Heidrich, Christoph; Merli, Andrea; Dopfer, Otto; Reiß, Philipp; Ehresmann, Arno; Petersen, Jens; Dahl, Jeremy E.; Carlson, Robert M. K.; Bostedt, Christoph; Möller, Thomas; Mitric, Roland; Rander, Torbjörn. In Phys. Chem. Chem. Phys., 16(7), pp. 3070–3076. The Royal Society of Chemistry, 2014.
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@article{C3CP54570A, abstract = {We present photoluminescence spectra and excited state decay rates of a series of diamondoids{,} which represent molecular structural analogues to hydrogen-passivated bulk diamond. Specific isomers of the five smallest diamondoids (adamantane–pentamantane) have been brought into the gas phase and irradiated with synchrotron radiation. All investigated compounds show intrinsic photoluminescence in the ultraviolet spectral region. The emission spectra exhibit pronounced vibrational fine structure which is analyzed using quantum chemical calculations. We show that the geometrical relaxation of the first excited state of adamantane{,} exhibiting Rydberg character{,} leads to the loss of Td symmetry. The luminescence of adamantane is attributed to a transition from the delocalized first excited state into different vibrational modes of the electronic ground state. Similar geometrical changes of the excited state structure have also been identified in the other investigated diamondoids. The excited state decay rates show a clear dependence on the size of the diamondoid{,} but are independent of the particle geometry{,} further indicating a loss of particle symmetry upon electronic excitation.}, author = {Richter, Robert and Wolter, David and Zimmermann, Tobias and Landt, Lasse and Knecht, Andre and Heidrich, Christoph and Merli, Andrea and Dopfer, Otto and Reiß, Philipp and Ehresmann, Arno and Petersen, Jens and Dahl, Jeremy E. and Carlson, Robert M. K. and Bostedt, Christoph and Möller, Thomas and Mitric, Roland and Rander, Torbjörn}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 7, pages = {3070-3076}, publisher = {The Royal Society of Chemistry}, title = {Size and shape dependent photoluminescence and excited state decay rates of diamondoids}, volume = 16, year = 2014 }

%0 Journal Article %1 C3CP54570A %A Richter, Robert %A Wolter, David %A Zimmermann, Tobias %A Landt, Lasse %A Knecht, Andre %A Heidrich, Christoph %A Merli, Andrea %A Dopfer, Otto %A Reiß, Philipp %A Ehresmann, Arno %A Petersen, Jens %A Dahl, Jeremy E. %A Carlson, Robert M. K. %A Bostedt, Christoph %A Möller, Thomas %A Mitric, Roland %A Rander, Torbjörn %D 2014 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 7 %P 3070-3076 %R 10.1039/C3CP54570A %T Size and shape dependent photoluminescence and excited state decay rates of diamondoids %U http://dx.doi.org/10.1039/C3CP54570A %V 16 %X We present photoluminescence spectra and excited state decay rates of a series of diamondoids, which represent molecular structural analogues to hydrogen-passivated bulk diamond. Specific isomers of the five smallest diamondoids (adamantane–pentamantane) have been brought into the gas phase and irradiated with synchrotron radiation. All investigated compounds show intrinsic photoluminescence in the ultraviolet spectral region. The emission spectra exhibit pronounced vibrational fine structure which is analyzed using quantum chemical calculations. We show that the geometrical relaxation of the first excited state of adamantane, exhibiting Rydberg character, leads to the loss of Td symmetry. The luminescence of adamantane is attributed to a transition from the delocalized first excited state into different vibrational modes of the electronic ground state. Similar geometrical changes of the excited state structure have also been identified in the other investigated diamondoids. The excited state decay rates show a clear dependence on the size of the diamondoid, but are independent of the particle geometry, further indicating a loss of particle symmetry upon electronic excitation.
Time- and Angle-Resolved Photoemission Spectroscopy of Hydrated Electrons Near a Liquid Water Surface. Yamamoto, Yo-ichi; Suzuki, Yoshi-Ichi; Tomasello, Gaia; Horio, Takuya; Karashima, Shutaro; Mitríc, Roland; Suzuki, Toshinori. In Physical Review Letters, 112(18). American Physical Society (APS), 2014.
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@article{Yamamoto_2014, author = {Yamamoto, Yo-ichi and Suzuki, Yoshi-Ichi and Tomasello, Gaia and Horio, Takuya and Karashima, Shutaro and Mitríc, Roland and Suzuki, Toshinori}, journal = {Physical Review Letters}, keywords = {suzuki}, month = {05}, number = 18, publisher = {American Physical Society (APS)}, title = {Time- and Angle-Resolved Photoemission Spectroscopy of Hydrated Electrons Near a Liquid Water Surface}, volume = 112, year = 2014 }

%0 Journal Article %1 Yamamoto_2014 %A Yamamoto, Yo-ichi %A Suzuki, Yoshi-Ichi %A Tomasello, Gaia %A Horio, Takuya %A Karashima, Shutaro %A Mitríc, Roland %A Suzuki, Toshinori %D 2014 %I American Physical Society (APS) %J Physical Review Letters %N 18 %R 10.1103/physrevlett.112.187603 %T Time- and Angle-Resolved Photoemission Spectroscopy of Hydrated Electrons Near a Liquid Water Surface %U http://dx.doi.org/10.1103/PhysRevLett.112.187603 %V 112
Solvation Dynamics of a Single Water Molecule Probed by Infrared Spectra—Theory Meets Experiment. Wohlgemuth, Matthias; Miyazaki, Mitsuhiko; Weiler, Martin; Sakai, Makoto; Dopfer, Otto; Fujii, Masaaki; Mitrić, Roland. In Angewandte Chemie International Edition, 53(52), pp. 14601–14604. Wiley, 2014.
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@article{Wohlgemuth_2014, author = {Wohlgemuth, Matthias and Miyazaki, Mitsuhiko and Weiler, Martin and Sakai, Makoto and Dopfer, Otto and Fujii, Masaaki and Mitrić, Roland}, journal = {Angewandte Chemie International Edition}, keywords = {fujii}, month = 11, number = 52, pages = {14601–14604}, publisher = {Wiley}, title = {Solvation Dynamics of a Single Water Molecule Probed by Infrared Spectra—Theory Meets Experiment}, volume = 53, year = 2014 }

%0 Journal Article %1 Wohlgemuth_2014 %A Wohlgemuth, Matthias %A Miyazaki, Mitsuhiko %A Weiler, Martin %A Sakai, Makoto %A Dopfer, Otto %A Fujii, Masaaki %A Mitrić, Roland %D 2014 %I Wiley %J Angewandte Chemie International Edition %N 52 %P 14601–14604 %R 10.1002/anie.201409047 %T Solvation Dynamics of a Single Water Molecule Probed by Infrared Spectra—Theory Meets Experiment %U http://dx.doi.org/10.1002/anie.201409047 %V 53
Excited states from quantum Monte Carlo in the basis of Slater determinants. Humeniuk, Alexander; Mitrić, Roland. In The Journal of Chemical Physics, 141(19). AIP Publishing, 2014.
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@article{Humeniuk_2014, author = {Humeniuk, Alexander and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 11, number = 19, publisher = {AIP Publishing}, title = {Excited states from quantum Monte Carlo in the basis of Slater determinants}, volume = 141, year = 2014 }

%0 Journal Article %1 Humeniuk_2014 %A Humeniuk, Alexander %A Mitrić, Roland %D 2014 %I AIP Publishing %J The Journal of Chemical Physics %N 19 %R 10.1063/1.4901020 %T Excited states from quantum Monte Carlo in the basis of Slater determinants %U http://dx.doi.org/10.1063/1.4901020 %V 141
Exploring Ultrafast Dynamics of Pyrazine by Time-Resolved Photoelectron Imaging. Tomasello, Gaia; Humeniuk, Alexander; Mitrić, Roland. In The Journal of Physical Chemistry A, 118(37), pp. 8437–8445. American Chemical Society (ACS), 2014.
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@article{Tomasello_2014, author = {Tomasello, Gaia and Humeniuk, Alexander and Mitrić, Roland}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {06}, number = 37, pages = {8437–8445}, publisher = {American Chemical Society (ACS)}, title = {Exploring Ultrafast Dynamics of Pyrazine by Time-Resolved Photoelectron Imaging}, volume = 118, year = 2014 }

%0 Journal Article %1 Tomasello_2014 %A Tomasello, Gaia %A Humeniuk, Alexander %A Mitrić, Roland %D 2014 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 37 %P 8437–8445 %R 10.1021/jp5017328 %T Exploring Ultrafast Dynamics of Pyrazine by Time-Resolved Photoelectron Imaging %U http://dx.doi.org/10.1021/jp5017328 %V 118

2013[ to top ]

Time-resolved photoelectron imaging spectra from non-adiabatic molecular dynamics simulations. Humeniuk, Alexander; Wohlgemuth, Matthias; Suzuki, Toshinori; Mitrić, Roland. In The Journal of Chemical Physics, 139(13). AIP Publishing, 2013.
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@article{Humeniuk_2013, author = {Humeniuk, Alexander and Wohlgemuth, Matthias and Suzuki, Toshinori and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {suzuki}, month = 10, number = 13, publisher = {AIP Publishing}, title = {Time-resolved photoelectron imaging spectra from non-adiabatic molecular dynamics simulations}, volume = 139, year = 2013 }

%0 Journal Article %1 Humeniuk_2013 %A Humeniuk, Alexander %A Wohlgemuth, Matthias %A Suzuki, Toshinori %A Mitrić, Roland %D 2013 %I AIP Publishing %J The Journal of Chemical Physics %N 13 %R 10.1063/1.4820238 %T Time-resolved photoelectron imaging spectra from non-adiabatic molecular dynamics simulations %U http://dx.doi.org/10.1063/1.4820238 %V 139
Tuning Structural and Optical Properties of Thiolate-Protected Silver Clusters by Formation of a Silver Core with Confined Electrons. Gell, Lars; Kulesza, Alexander; Petersen, Jens; Röhr, Merle I. S.; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In The Journal of Physical Chemistry C, 117(28), pp. 14824–14831. American Chemical Society (ACS), 2013.
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@article{Gell_2013, author = {Gell, Lars and Kulesza, Alexander and Petersen, Jens and Röhr, Merle I. S. and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Physical Chemistry C}, keywords = {mitric}, month = {07}, number = 28, pages = {14824–14831}, publisher = {American Chemical Society (ACS)}, title = {Tuning Structural and Optical Properties of Thiolate-Protected Silver Clusters by Formation of a Silver Core with Confined Electrons}, volume = 117, year = 2013 }

%0 Journal Article %1 Gell_2013 %A Gell, Lars %A Kulesza, Alexander %A Petersen, Jens %A Röhr, Merle I. S. %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2013 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry C %N 28 %P 14824–14831 %R 10.1021/jp402931w %T Tuning Structural and Optical Properties of Thiolate-Protected Silver Clusters by Formation of a Silver Core with Confined Electrons %U http://dx.doi.org/10.1021/jp402931w %V 117
Cation induced electrochromism in 2,4-dinitrophenylhydrazine (DNPH): Tuning optical properties of aromatic rings. Sanader, Željka; Brunet, Claire; Broyer, Michel; Antoine, Rodolphe; Dugourd, Philippe; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In Chemical Physics Letters, 570, pp. 22–25. Elsevier BV, 2013.
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@article{Sanader_2013, author = {Sanader, Željka and Brunet, Claire and Broyer, Michel and Antoine, Rodolphe and Dugourd, Philippe and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {Chemical Physics Letters}, keywords = {mitric}, month = {05}, pages = {22–25}, publisher = {Elsevier BV}, title = {Cation induced electrochromism in 2,4-dinitrophenylhydrazine (DNPH): Tuning optical properties of aromatic rings}, volume = 570, year = 2013 }

%0 Journal Article %1 Sanader_2013 %A Sanader, Željka %A Brunet, Claire %A Broyer, Michel %A Antoine, Rodolphe %A Dugourd, Philippe %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2013 %I Elsevier BV %J Chemical Physics Letters %P 22–25 %R 10.1016/j.cplett.2013.03.049 %T Cation induced electrochromism in 2,4-dinitrophenylhydrazine (DNPH): Tuning optical properties of aromatic rings %U http://dx.doi.org/10.1016/j.cplett.2013.03.049 %V 570
Nonlinear Absorption Dynamics Using Field‐Induced Surface Hopping: Zinc Porphyrin in Water. Röhr, Merle I. S.; Petersen, Jens; Wohlgemuth, Matthias; Bonačić‐Koutecký, Vlasta; Mitrić, Roland. In ChemPhysChem, 14(7), pp. 1377–1386. Wiley, 2013.
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@article{R_hr_2013, author = {Röhr, Merle I. S. and Petersen, Jens and Wohlgemuth, Matthias and Bonačić‐Koutecký, Vlasta and Mitrić, Roland}, journal = {ChemPhysChem}, keywords = {mitric}, month = {04}, number = 7, pages = {1377–1386}, publisher = {Wiley}, title = {Nonlinear Absorption Dynamics Using Field‐Induced Surface Hopping: Zinc Porphyrin in Water}, volume = 14, year = 2013 }

%0 Journal Article %1 R_hr_2013 %A Röhr, Merle I. S. %A Petersen, Jens %A Wohlgemuth, Matthias %A Bonačić‐Koutecký, Vlasta %A Mitrić, Roland %D 2013 %I Wiley %J ChemPhysChem %N 7 %P 1377–1386 %R 10.1002/cphc.201300053 %T Nonlinear Absorption Dynamics Using Field‐Induced Surface Hopping: Zinc Porphyrin in Water %U http://dx.doi.org/10.1002/cphc.201300053 %V 14
Trendbericht Theoretische Chemie 2012. Mitric, Roland. In Nachrichten aus der Chemie, 61(3), pp. 320–329. Wiley, 2013.
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@article{2013, author = {Mitric, Roland}, journal = {Nachrichten aus der Chemie}, keywords = {mitric}, month = {03}, number = 3, pages = {320–329}, publisher = {Wiley}, title = {Trendbericht Theoretische Chemie 2012}, volume = 61, year = 2013 }

%0 Journal Article %1 2013 %A Mitric, Roland %D 2013 %I Wiley %J Nachrichten aus der Chemie %N 3 %P 320–329 %R 10.1002/nadc.201390090 %T Trendbericht Theoretische Chemie 2012 %U http://dx.doi.org/10.1002/nadc.201390090 %V 61
Synthesis, characterization and optical properties of low nuclearity liganded silver clusters: Ag31(SG)19 and Ag15(SG)11. Bertorelle, Franck; Hamouda, Ramzi; Rayane, Driss; Broyer, Michel; Antoine, Rodolphe; Dugourd, Philippe; Gell, Lars; Kulesza, Alexander; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In Nanoscale, 5(12), pp. 5637–5643. The Royal Society of Chemistry, 2013.
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@article{C3NR00677H, abstract = {We report a simple synthesis of silver:glutathione (Ag:SG) clusters using a cyclic reduction under oxidative conditions. Two syntheses are described which lead to solutions containing well-defined Ag31(SG)19 and Ag15(SG)11 clusters that have been characterized by mass spectrometry. The optical properties of silver:glutathione (Ag:SG) cluster solutions have been investigated experimentally. In particular{,} the solution containing Ag15(SG)11 clusters shows a bright and photostable emission. For Ag31(SG)19 and Ag15(SG)11 clusters{,} the comparison of experimental findings with DFT and TDDFT calculations allowed us to reveal the structural and electronic properties of such low nuclearity liganded silver clusters.}, author = {Bertorelle, Franck and Hamouda, Ramzi and Rayane, Driss and Broyer, Michel and Antoine, Rodolphe and Dugourd, Philippe and Gell, Lars and Kulesza, Alexander and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {Nanoscale}, keywords = {mitric}, number = 12, pages = {5637-5643}, publisher = {The Royal Society of Chemistry}, title = {Synthesis{,} characterization and optical properties of low nuclearity liganded silver clusters: Ag31(SG)19 and Ag15(SG)11}, volume = 5, year = 2013 }

%0 Journal Article %1 C3NR00677H %A Bertorelle, Franck %A Hamouda, Ramzi %A Rayane, Driss %A Broyer, Michel %A Antoine, Rodolphe %A Dugourd, Philippe %A Gell, Lars %A Kulesza, Alexander %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2013 %I The Royal Society of Chemistry %J Nanoscale %N 12 %P 5637-5643 %R 10.1039/C3NR00677H %T Synthesis, characterization and optical properties of low nuclearity liganded silver clusters: Ag31(SG)19 and Ag15(SG)11 %U http://dx.doi.org/10.1039/C3NR00677H %V 5 %X We report a simple synthesis of silver:glutathione (Ag:SG) clusters using a cyclic reduction under oxidative conditions. Two syntheses are described which lead to solutions containing well-defined Ag31(SG)19 and Ag15(SG)11 clusters that have been characterized by mass spectrometry. The optical properties of silver:glutathione (Ag:SG) cluster solutions have been investigated experimentally. In particular, the solution containing Ag15(SG)11 clusters shows a bright and photostable emission. For Ag31(SG)19 and Ag15(SG)11 clusters, the comparison of experimental findings with DFT and TDDFT calculations allowed us to reveal the structural and electronic properties of such low nuclearity liganded silver clusters.
Formation and characterization of thioglycolic acid–silver cluster complexes. Bellina, Bruno; Antoine, Rodolphe; Broyer, Michel; Gell, Lars; Sanader, Željka; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Dugourd, Philippe. In Dalton Trans., 42(23), pp. 8328–8333. The Royal Society of Chemistry, 2013.
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@article{C3DT50485A, abstract = {Gas phase reactivity observed in an ion trap was used to produce silver clusters protected with thioglycolic acid. Fragmentation pathways as well as optical properties were explored experimentally and theoretically. Sequential losses of SCH2 and CO2 in the ion trap lead to redox reactions with charge transfers between the metal part and the carboxylate and thiolate groups. This allows us to control the number of electrons in the metallic subunit and thus optical properties of the complexes. The presented formation process can be used as a prototype for tuning optical and chemical properties of ligated metal clusters by varying the number of confined electrons within the metallic subunit.}, author = {Bellina, Bruno and Antoine, Rodolphe and Broyer, Michel and Gell, Lars and Sanader, Željka and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Dugourd, Philippe}, journal = {Dalton Trans.}, keywords = {mitric}, number = 23, pages = {8328-8333}, publisher = {The Royal Society of Chemistry}, title = {Formation and characterization of thioglycolic acid–silver cluster complexes}, volume = 42, year = 2013 }

%0 Journal Article %1 C3DT50485A %A Bellina, Bruno %A Antoine, Rodolphe %A Broyer, Michel %A Gell, Lars %A Sanader, Željka %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Dugourd, Philippe %D 2013 %I The Royal Society of Chemistry %J Dalton Trans. %N 23 %P 8328-8333 %R 10.1039/C3DT50485A %T Formation and characterization of thioglycolic acid–silver cluster complexes %U http://dx.doi.org/10.1039/C3DT50485A %V 42 %X Gas phase reactivity observed in an ion trap was used to produce silver clusters protected with thioglycolic acid. Fragmentation pathways as well as optical properties were explored experimentally and theoretically. Sequential losses of SCH2 and CO2 in the ion trap lead to redox reactions with charge transfers between the metal part and the carboxylate and thiolate groups. This allows us to control the number of electrons in the metallic subunit and thus optical properties of the complexes. The presented formation process can be used as a prototype for tuning optical and chemical properties of ligated metal clusters by varying the number of confined electrons within the metallic subunit.

2012[ to top ]

Binding motifs of silver in prion octarepeat model peptides: a joint ion mobility, IR and UV spectroscopies, and theoretical approach. Bellina, Bruno; Compagnon, Isabelle; MacAleese, Luke; Chirot, Fabien; Lemoine, Jérôme; Maître, Philippe; Broyer, Michel; Antoine, Rodolphe; Kulesza, Alexander; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Dugourd, Philippe. In Phys. Chem. Chem. Phys., 14(32), pp. 11433–11440. The Royal Society of Chemistry, 2012.
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@article{C2CP40924K, abstract = {Transition metal-ion complexation is essential to the function and structural stability of many proteins. We studied silver complexation with the octarepeat motif ProHisGlyGlyGlyTrpGlyGln of the prion protein{,} which shows competitive sites for metal chelation including amide{,} indole and imidazole groups. This octapeptide is known as a favourable transition metal binding site in prion protein. We used ion mobility spectrometry (IMS){,} infrared multiple photon dissociation (IRMPD) spectroscopy and density functional theory calculations (DFT) to identify the binding motifs of a silver cation on HisGlyGlyGlyTrp peptide as well as on peptide subsequences. Ultra-violet photodissociation (UVPD) and collision induced dissociation mass spectrometry together with the time-dependent density functional method was then exploited to study the influence of binding sites on optical properties and on the ground and excited states reactivity of the peptide. We show that the metal cation is bound to the π-system of the indole group and a nitrogen atom of the imidazole group and that charge transfers from the indole group to the silver cation occur in excited electronic states.}, author = {Bellina, Bruno and Compagnon, Isabelle and MacAleese, Luke and Chirot, Fabien and Lemoine, Jérôme and Maître, Philippe and Broyer, Michel and Antoine, Rodolphe and Kulesza, Alexander and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Dugourd, Philippe}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 32, pages = {11433-11440}, publisher = {The Royal Society of Chemistry}, title = {Binding motifs of silver in prion octarepeat model peptides: a joint ion mobility{,} IR and UV spectroscopies{,} and theoretical approach}, volume = 14, year = 2012 }

%0 Journal Article %1 C2CP40924K %A Bellina, Bruno %A Compagnon, Isabelle %A MacAleese, Luke %A Chirot, Fabien %A Lemoine, Jérôme %A Maître, Philippe %A Broyer, Michel %A Antoine, Rodolphe %A Kulesza, Alexander %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Dugourd, Philippe %D 2012 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 32 %P 11433-11440 %R 10.1039/C2CP40924K %T Binding motifs of silver in prion octarepeat model peptides: a joint ion mobility, IR and UV spectroscopies, and theoretical approach %U http://dx.doi.org/10.1039/C2CP40924K %V 14 %X Transition metal-ion complexation is essential to the function and structural stability of many proteins. We studied silver complexation with the octarepeat motif ProHisGlyGlyGlyTrpGlyGln of the prion protein, which shows competitive sites for metal chelation including amide, indole and imidazole groups. This octapeptide is known as a favourable transition metal binding site in prion protein. We used ion mobility spectrometry (IMS), infrared multiple photon dissociation (IRMPD) spectroscopy and density functional theory calculations (DFT) to identify the binding motifs of a silver cation on HisGlyGlyGlyTrp peptide as well as on peptide subsequences. Ultra-violet photodissociation (UVPD) and collision induced dissociation mass spectrometry together with the time-dependent density functional method was then exploited to study the influence of binding sites on optical properties and on the ground and excited states reactivity of the peptide. We show that the metal cation is bound to the π-system of the indole group and a nitrogen atom of the imidazole group and that charge transfers from the indole group to the silver cation occur in excited electronic states.
Silver cluster–biomolecule hybrids: from basics towards sensors. Bonačić-Koutecký, Vlasta; Kulesza, Alexander; Gell, Lars; Mitrić, Roland; Antoine, Rodolphe; Bertorelle, Franck; Hamouda, Ramzi; Rayane, Driss; Broyer, Michel; Tabarin, Thibault; Dugourd, Philippe. In Phys. Chem. Chem. Phys., 14(26), pp. 9282–9290. The Royal Society of Chemistry, 2012.
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@article{C2CP00050D, abstract = {We focus on the functional role of small silver clusters in model hybrid systems involving peptides in the context of a new generation of nanostructured materials for biosensing. The optical properties of hybrids in the gas phase and at support will be addressed with the aim to bridge fundamental and application aspects. We show that extension and enhancement of absorption of peptides can be achieved by small silver clusters due to the interaction of intense intracluster excitations with the π–π* excitations of chromophoric aminoacids. Moreover{,} we demonstrate that the binding of a peptide to a supported silver cluster can be detected by the optical fingerprint. This illustrates that supported silver clusters can serve as building blocks for biosensing materials. Moreover{,} the clusters can be used simultaneously to immobilize biomolecules and to increase the sensitivity of detection{,} thus replacing the standard use of organic dyes and providing label-free detection. Complementary to that{,} we show that protected silver clusters containing a cluster core and a shell liganded by thiolates exhibit absorption properties with intense transitions in the visible regime which are also suitable for biosensing applications.}, author = {Bonačić-Koutecký, Vlasta and Kulesza, Alexander and Gell, Lars and Mitrić, Roland and Antoine, Rodolphe and Bertorelle, Franck and Hamouda, Ramzi and Rayane, Driss and Broyer, Michel and Tabarin, Thibault and Dugourd, Philippe}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 26, pages = {9282-9290}, publisher = {The Royal Society of Chemistry}, title = {Silver cluster–biomolecule hybrids: from basics towards sensors}, volume = 14, year = 2012 }

%0 Journal Article %1 C2CP00050D %A Bonačić-Koutecký, Vlasta %A Kulesza, Alexander %A Gell, Lars %A Mitrić, Roland %A Antoine, Rodolphe %A Bertorelle, Franck %A Hamouda, Ramzi %A Rayane, Driss %A Broyer, Michel %A Tabarin, Thibault %A Dugourd, Philippe %D 2012 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 26 %P 9282-9290 %R 10.1039/C2CP00050D %T Silver cluster–biomolecule hybrids: from basics towards sensors %U http://dx.doi.org/10.1039/C2CP00050D %V 14 %X We focus on the functional role of small silver clusters in model hybrid systems involving peptides in the context of a new generation of nanostructured materials for biosensing. The optical properties of hybrids in the gas phase and at support will be addressed with the aim to bridge fundamental and application aspects. We show that extension and enhancement of absorption of peptides can be achieved by small silver clusters due to the interaction of intense intracluster excitations with the π–π* excitations of chromophoric aminoacids. Moreover, we demonstrate that the binding of a peptide to a supported silver cluster can be detected by the optical fingerprint. This illustrates that supported silver clusters can serve as building blocks for biosensing materials. Moreover, the clusters can be used simultaneously to immobilize biomolecules and to increase the sensitivity of detection, thus replacing the standard use of organic dyes and providing label-free detection. Complementary to that, we show that protected silver clusters containing a cluster core and a shell liganded by thiolates exhibit absorption properties with intense transitions in the visible regime which are also suitable for biosensing applications.
Exploring similarities in reactivity of superatom species: a combined theoretical and experimental investigation. Tyo, Eric C.; Nöβler Melanie; Rabe, Sabine; Harmon, Christopher L.; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Castleman, A. W. In Phys. Chem. Chem. Phys., 14(6), pp. 1846–1849. The Royal Society of Chemistry, 2012.
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@article{C2CP23243J, abstract = {The replacement of group 10-based materials by superatoms has gained great attention due to studies presenting similarities in electronic character and reactive nature between pairs. The current study extends the concept to systems of larger and varied composition as the pairs PdO+ and ZrO2+ as well as NiO+ and TiO2+ are interacted with C2H4 and CO through DFT calculations and guided-ion-beam mass spectrometry. It is determined that the pairs readily oxidize C2H4 while oxygen transfer is limited towards CO. Interestingly{,} within the reaction profiles for oxidation of C2H4 by PdO+ and NiO+{,} a spin crossover is observed which greatly increases the exothermicity of the process. This investigation presents a major step in identifying replacements for expensive group 10 metals in catalytic materials.}, author = {Tyo, Eric C. and Nöβler, Melanie and Rabe, Sabine and Harmon, Christopher L. and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Castleman, A. W.}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 6, pages = {1846-1849}, publisher = {The Royal Society of Chemistry}, title = {Exploring similarities in reactivity of superatom species: a combined theoretical and experimental investigation}, volume = 14, year = 2012 }

%0 Journal Article %1 C2CP23243J %A Tyo, Eric C. %A Nöβler, Melanie %A Rabe, Sabine %A Harmon, Christopher L. %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Castleman, A. W. %D 2012 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 6 %P 1846-1849 %R 10.1039/C2CP23243J %T Exploring similarities in reactivity of superatom species: a combined theoretical and experimental investigation %U http://dx.doi.org/10.1039/C2CP23243J %V 14 %X The replacement of group 10-based materials by superatoms has gained great attention due to studies presenting similarities in electronic character and reactive nature between pairs. The current study extends the concept to systems of larger and varied composition as the pairs PdO+ and ZrO2+ as well as NiO+ and TiO2+ are interacted with C2H4 and CO through DFT calculations and guided-ion-beam mass spectrometry. It is determined that the pairs readily oxidize C2H4 while oxygen transfer is limited towards CO. Interestingly, within the reaction profiles for oxidation of C2H4 by PdO+ and NiO+, a spin crossover is observed which greatly increases the exothermicity of the process. This investigation presents a major step in identifying replacements for expensive group 10 metals in catalytic materials.
Electronic coherence within the semiclassical field-induced surface hopping method: strong field quantum control in K2. Petersen, Jens; Mitrić, Roland. In Phys. Chem. Chem. Phys., 14(23), pp. 8299–8306. The Royal Society of Chemistry, 2012.
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@article{C2CP40747G, abstract = {We demonstrate that the semiclassical field-induced surface hopping (FISH) method (Mitrić et al.{,} Phys. Rev. A: At.{,} Mol.{,} Opt. Phys.{,} 2009{,} 79{,} 053416.) accurately describes the selective coherent control of electronic state populations. With the example of the strong field control in the potassium dimer using phase-coherent double pulse sequences{,} we present a detailed comparison between FISH simulations and exact quantum dynamics. We show that for short pulses the variation of the time delay between the subpulses allows for a selective population of the desired final state with high efficiency. Furthermore{,} also for pulses of longer time duration{,} when substantial nuclear motion takes place during the action of the pulse{,} optimized pulse shapes can be obtained which lead to selective population transfer. For both types of pulses{,} the FISH method almost perfectly reproduces the exact quantum mechanical electronic population dynamics{,} fully taking account of the electronic coherence{,} and describes the leading features of the nuclear dynamics accurately. Due to the significantly higher computational efficiency of FISH as a trajectory-based method compared to full quantum dynamics simulations{,} this offers the possibility to theoretically investigate control experiments on realistic systems including all nuclear degrees of freedom.}, author = {Petersen, Jens and Mitrić, Roland}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 23, pages = {8299-8306}, publisher = {The Royal Society of Chemistry}, title = {Electronic coherence within the semiclassical field-induced surface hopping method: strong field quantum control in K2}, volume = 14, year = 2012 }

%0 Journal Article %1 C2CP40747G %A Petersen, Jens %A Mitrić, Roland %D 2012 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 23 %P 8299-8306 %R 10.1039/C2CP40747G %T Electronic coherence within the semiclassical field-induced surface hopping method: strong field quantum control in K2 %U http://dx.doi.org/10.1039/C2CP40747G %V 14 %X We demonstrate that the semiclassical field-induced surface hopping (FISH) method (Mitrić et al., Phys. Rev. A: At., Mol., Opt. Phys., 2009, 79, 053416.) accurately describes the selective coherent control of electronic state populations. With the example of the strong field control in the potassium dimer using phase-coherent double pulse sequences, we present a detailed comparison between FISH simulations and exact quantum dynamics. We show that for short pulses the variation of the time delay between the subpulses allows for a selective population of the desired final state with high efficiency. Furthermore, also for pulses of longer time duration, when substantial nuclear motion takes place during the action of the pulse, optimized pulse shapes can be obtained which lead to selective population transfer. For both types of pulses, the FISH method almost perfectly reproduces the exact quantum mechanical electronic population dynamics, fully taking account of the electronic coherence, and describes the leading features of the nuclear dynamics accurately. Due to the significantly higher computational efficiency of FISH as a trajectory-based method compared to full quantum dynamics simulations, this offers the possibility to theoretically investigate control experiments on realistic systems including all nuclear degrees of freedom.
Laser pulse trains for controlling excited state dynamics of adenine in water. Petersen, Jens; Wohlgemuth, Matthias; Sellner, Bernhard; Bonačić-Koutecký, Vlasta; Lischka, Hans; Mitrić, Roland. In Phys. Chem. Chem. Phys., 14(14), pp. 4687–4694. The Royal Society of Chemistry, 2012.
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@article{C2CP24002E, abstract = {We investigate theoretically the control of the ultrafast excited state dynamics of adenine in water by laser pulse trains{,} with the aim to extend the excited state lifetime and to suppress nonradiative relaxation processes. For this purpose{,} we introduce the combination of our field-induced surface hopping method (FISH) with the quantum mechanical–molecular mechanical (QM/MM) technique for simulating the laser-driven dynamics in the condensed phase under explicit inclusion of the solvent environment. Moreover{,} we employ parametric pulse shaping in the frequency domain in order to design simplified laser pulse trains allowing to establish a direct link between the pulse parameters and the controlled dynamics. We construct pulse trains which achieve a high excitation efficiency and at the same time keep a high excited state population for a significantly extended time period compared to the uncontrolled dynamics. The control mechanism involves a sequential cycling of the population between the lowest and higher excited states{,} thereby utilizing the properties of the corresponding potential energy surfaces to avoid conical intersections and thus to suppress the nonradiative decay to the ground state. Our findings provide a means to increase the fluorescence yield of molecules with an intrinsically very short excited state lifetime{,} which can lead to novel applications of shaped laser fields in the context of biosensing.}, author = {Petersen, Jens and Wohlgemuth, Matthias and Sellner, Bernhard and Bonačić-Koutecký, Vlasta and Lischka, Hans and Mitrić, Roland}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 14, pages = {4687-4694}, publisher = {The Royal Society of Chemistry}, title = {Laser pulse trains for controlling excited state dynamics of adenine in water}, volume = 14, year = 2012 }

%0 Journal Article %1 C2CP24002E %A Petersen, Jens %A Wohlgemuth, Matthias %A Sellner, Bernhard %A Bonačić-Koutecký, Vlasta %A Lischka, Hans %A Mitrić, Roland %D 2012 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 14 %P 4687-4694 %R 10.1039/C2CP24002E %T Laser pulse trains for controlling excited state dynamics of adenine in water %U http://dx.doi.org/10.1039/C2CP24002E %V 14 %X We investigate theoretically the control of the ultrafast excited state dynamics of adenine in water by laser pulse trains, with the aim to extend the excited state lifetime and to suppress nonradiative relaxation processes. For this purpose, we introduce the combination of our field-induced surface hopping method (FISH) with the quantum mechanical–molecular mechanical (QM/MM) technique for simulating the laser-driven dynamics in the condensed phase under explicit inclusion of the solvent environment. Moreover, we employ parametric pulse shaping in the frequency domain in order to design simplified laser pulse trains allowing to establish a direct link between the pulse parameters and the controlled dynamics. We construct pulse trains which achieve a high excitation efficiency and at the same time keep a high excited state population for a significantly extended time period compared to the uncontrolled dynamics. The control mechanism involves a sequential cycling of the population between the lowest and higher excited states, thereby utilizing the properties of the corresponding potential energy surfaces to avoid conical intersections and thus to suppress the nonradiative decay to the ground state. Our findings provide a means to increase the fluorescence yield of molecules with an intrinsically very short excited state lifetime, which can lead to novel applications of shaped laser fields in the context of biosensing.
Theoretical study of structural and optical properties of noble metal cluster–dipeptide hybrids at defect centers of MgO. Kulesza, Alexander; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In Phys. Chem. Chem. Phys., 14(26), pp. 9330–9335. The Royal Society of Chemistry, 2012.
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@article{C2CP23500E, abstract = {We present the theoretical investigation of structural and optical properties of silver and gold cluster–dipeptide hybrids bound to the FS defect of the MgO (100) surface. We use DFT and its TDDFT variant combined with the polarizable embedded cluster model for the description of the extended MgO environment. As model peptide we have chosen CysTrp since the cysteine residue interacts strongly with metal particles through the sulfur atom and tryptophan is the most important chromophoric amino acid. Our results show that in the case of CysTrp bound to the supported Ag4 cluster an intense optical signal arises at 400 nm. In contrast{,} in the case of gold no strongly localized absorption is present since the optical response of supported gold–peptide hybrids is dominated by a large number of low intensity d-electron excitations spread over a broad energy range. Such a localized optical signal which is present in supported silver hybrids can be exploited for the optical detection of peptides and thus can serve as basis for the development of biosensing materials.}, author = {Kulesza, Alexander and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 26, pages = {9330-9335}, publisher = {The Royal Society of Chemistry}, title = {Theoretical study of structural and optical properties of noble metal cluster–dipeptide hybrids at defect centers of MgO}, volume = 14, year = 2012 }

%0 Journal Article %1 C2CP23500E %A Kulesza, Alexander %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2012 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 26 %P 9330-9335 %R 10.1039/C2CP23500E %T Theoretical study of structural and optical properties of noble metal cluster–dipeptide hybrids at defect centers of MgO %U http://dx.doi.org/10.1039/C2CP23500E %V 14 %X We present the theoretical investigation of structural and optical properties of silver and gold cluster–dipeptide hybrids bound to the FS defect of the MgO (100) surface. We use DFT and its TDDFT variant combined with the polarizable embedded cluster model for the description of the extended MgO environment. As model peptide we have chosen CysTrp since the cysteine residue interacts strongly with metal particles through the sulfur atom and tryptophan is the most important chromophoric amino acid. Our results show that in the case of CysTrp bound to the supported Ag4 cluster an intense optical signal arises at 400 nm. In contrast, in the case of gold no strongly localized absorption is present since the optical response of supported gold–peptide hybrids is dominated by a large number of low intensity d-electron excitations spread over a broad energy range. Such a localized optical signal which is present in supported silver hybrids can be exploited for the optical detection of peptides and thus can serve as basis for the development of biosensing materials.
Transient absorption spectra of excitation energy transfer in supramolecular complexes: A mixed quantum-classical description of pheophorbide-a systems. Megow, Jörg; Zelinskyy, Yaroslav; Röder, Beate; Kulesza, Alexander; Mitrić, Roland; May, Volkhard. In Chemical Physics Letters, 522, pp. 103–107. Elsevier BV, 2012.
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@article{Megow_2012, author = {Megow, Jörg and Zelinskyy, Yaroslav and Röder, Beate and Kulesza, Alexander and Mitrić, Roland and May, Volkhard}, journal = {Chemical Physics Letters}, keywords = {mitric}, month = {01}, pages = {103–107}, publisher = {Elsevier BV}, title = {Transient absorption spectra of excitation energy transfer in supramolecular complexes: A mixed quantum-classical description of pheophorbide-a systems}, volume = 522, year = 2012 }

%0 Journal Article %1 Megow_2012 %A Megow, Jörg %A Zelinskyy, Yaroslav %A Röder, Beate %A Kulesza, Alexander %A Mitrić, Roland %A May, Volkhard %D 2012 %I Elsevier BV %J Chemical Physics Letters %P 103–107 %R 10.1016/j.cplett.2011.11.074 %T Transient absorption spectra of excitation energy transfer in supramolecular complexes: A mixed quantum-classical description of pheophorbide-a systems %U http://dx.doi.org/10.1016/j.cplett.2011.11.074 %V 522
Speciation of Copper–Peptide Complexes in Water Solution Using DFTB and DFT Approaches: Case of the [Cu(HGGG)(Py)] Complex. Bruschi, Maurizio; Bertini, Luca; Bonačić-Koutecký, Vlasta; De Gioia, Luca; Mitrić, Roland; Zampella, Giuseppe; Fantucci, Piercarlo. In The Journal of Physical Chemistry B, 116(22), pp. 6250–6260. American Chemical Society (ACS), 2012.
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@article{Bruschi_2012, author = {Bruschi, Maurizio and Bertini, Luca and Bonačić-Koutecký, Vlasta and De Gioia, Luca and Mitrić, Roland and Zampella, Giuseppe and Fantucci, Piercarlo}, journal = {The Journal of Physical Chemistry B}, keywords = {mitric}, month = {05}, number = 22, pages = {6250–6260}, publisher = {American Chemical Society (ACS)}, title = {Speciation of Copper–Peptide Complexes in Water Solution Using DFTB and DFT Approaches: Case of the [Cu(HGGG)(Py)] Complex}, volume = 116, year = 2012 }

%0 Journal Article %1 Bruschi_2012 %A Bruschi, Maurizio %A Bertini, Luca %A Bonačić-Koutecký, Vlasta %A De Gioia, Luca %A Mitrić, Roland %A Zampella, Giuseppe %A Fantucci, Piercarlo %D 2012 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry B %N 22 %P 6250–6260 %R 10.1021/jp210409c %T Speciation of Copper–Peptide Complexes in Water Solution Using DFTB and DFT Approaches: Case of the [Cu(HGGG)(Py)] Complex %U http://dx.doi.org/10.1021/jp210409c %V 116
Binary Neutral Metal Oxide Clusters with Oxygen Radical Centers for Catalytic Oxidation Reactions: From Cluster Models Toward Surfaces. Nößler, Melanie; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In The Journal of Physical Chemistry C, 116(21), pp. 11570–11574. American Chemical Society (ACS), 2012.
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@article{N_ler_2012, author = {Nößler, Melanie and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Physical Chemistry C}, keywords = {mitric}, month = {05}, number = 21, pages = {11570–11574}, publisher = {American Chemical Society (ACS)}, title = {Binary Neutral Metal Oxide Clusters with Oxygen Radical Centers for Catalytic Oxidation Reactions: From Cluster Models Toward Surfaces}, volume = 116, year = 2012 }

%0 Journal Article %1 N_ler_2012 %A Nößler, Melanie %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2012 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry C %N 21 %P 11570–11574 %R 10.1021/jp301553s %T Binary Neutral Metal Oxide Clusters with Oxygen Radical Centers for Catalytic Oxidation Reactions: From Cluster Models Toward Surfaces %U http://dx.doi.org/10.1021/jp301553s %V 116
Photodynamics of Free and Solvated Tyrosine. Tomasello, Gaia; Wohlgemuth, Matthias; Petersen, Jens; Mitrić, Roland. In The Journal of Physical Chemistry B, 116(30), pp. 8762–8770. American Chemical Society (ACS), 2012.
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@article{Tomasello_2012, author = {Tomasello, Gaia and Wohlgemuth, Matthias and Petersen, Jens and Mitrić, Roland}, journal = {The Journal of Physical Chemistry B}, keywords = {mitric}, month = {07}, number = 30, pages = {8762–8770}, publisher = {American Chemical Society (ACS)}, title = {Photodynamics of Free and Solvated Tyrosine}, volume = 116, year = 2012 }

%0 Journal Article %1 Tomasello_2012 %A Tomasello, Gaia %A Wohlgemuth, Matthias %A Petersen, Jens %A Mitrić, Roland %D 2012 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry B %N 30 %P 8762–8770 %R 10.1021/jp302179m %T Photodynamics of Free and Solvated Tyrosine %U http://dx.doi.org/10.1021/jp302179m %V 116
BLUF Hydrogen network dynamics and UV/Vis spectra: A combined molecular dynamics and quantum chemical study. Götze, Jan P.; Greco, Claudio; Mitrić, Roland; Bonačić‐Koutecký, Vlasta; Saalfrank, Peter. In Journal of Computational Chemistry, 33(28), pp. 2233–2242. Wiley, 2012.
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@article{G_tze_2012, author = {Götze, Jan P. and Greco, Claudio and Mitrić, Roland and Bonačić‐Koutecký, Vlasta and Saalfrank, Peter}, journal = {Journal of Computational Chemistry}, keywords = {mitric}, month = {07}, number = 28, pages = {2233–2242}, publisher = {Wiley}, title = {BLUF Hydrogen network dynamics and UV/Vis spectra: A combined molecular dynamics and quantum chemical study}, volume = 33, year = 2012 }

%0 Journal Article %1 G_tze_2012 %A Götze, Jan P. %A Greco, Claudio %A Mitrić, Roland %A Bonačić‐Koutecký, Vlasta %A Saalfrank, Peter %D 2012 %I Wiley %J Journal of Computational Chemistry %N 28 %P 2233–2242 %R 10.1002/jcc.23056 %T BLUF Hydrogen network dynamics and UV/Vis spectra: A combined molecular dynamics and quantum chemical study %U http://dx.doi.org/10.1002/jcc.23056 %V 33
Switching from molecular to bulklike dynamics in electronic relaxation of a small gold cluster. Stanzel, Jörg; Neeb, Matthias; Eberhardt, Wolfgang; Lisinetskaya, Polina G.; Petersen, Jens; Mitrić, Roland. In Physical Review A, 85(1). American Physical Society (APS), 2012.
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@article{Stanzel_2012, author = {Stanzel, Jörg and Neeb, Matthias and Eberhardt, Wolfgang and Lisinetskaya, Polina G. and Petersen, Jens and Mitrić, Roland}, journal = {Physical Review A}, keywords = {mitric}, month = {01}, number = 1, publisher = {American Physical Society (APS)}, title = {Switching from molecular to bulklike dynamics in electronic relaxation of a small gold cluster}, volume = 85, year = 2012 }

%0 Journal Article %1 Stanzel_2012 %A Stanzel, Jörg %A Neeb, Matthias %A Eberhardt, Wolfgang %A Lisinetskaya, Polina G. %A Petersen, Jens %A Mitrić, Roland %D 2012 %I American Physical Society (APS) %J Physical Review A %N 1 %R 10.1103/physreva.85.013201 %T Switching from molecular to bulklike dynamics in electronic relaxation of a small gold cluster %U http://dx.doi.org/10.1103/PhysRevA.85.013201 %V 85

2011[ to top ]

Unique optical properties of silver cluster-biochromophore hybrids: Comparison with copper and gold. Kulesza, Alexander; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In Chemical Physics Letters, 501(4–6), pp. 211–214. Elsevier BV, 2011.
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@article{Kulesza_2011, author = {Kulesza, Alexander and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {Chemical Physics Letters}, keywords = {mitric}, month = {01}, number = {4–6}, pages = {211–214}, publisher = {Elsevier BV}, title = {Unique optical properties of silver cluster-biochromophore hybrids: Comparison with copper and gold}, volume = 501, year = 2011 }

%0 Journal Article %1 Kulesza_2011 %A Kulesza, Alexander %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2011 %I Elsevier BV %J Chemical Physics Letters %N 4–6 %P 211–214 %R 10.1016/j.cplett.2010.11.026 %T Unique optical properties of silver cluster-biochromophore hybrids: Comparison with copper and gold %U http://dx.doi.org/10.1016/j.cplett.2010.11.026 %V 501
Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag3. Mitrić, Roland; Petersen, Jens; Wohlgemuth, Matthias; Werner, Ute; Bonačić-Koutecký, Vlasta. In Phys. Chem. Chem. Phys., 13(19), pp. 8690–8696. The Royal Society of Chemistry, 2011.
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@article{C0CP02935A, abstract = {We present the simulation of time-resolved photoelectron spectra of Ag3 involving excitation from the linear transition state{,} where nonadiabatic relaxation takes place in a complex manifold of electronic states. Thus{,} we address ultrafast processes reachable by negative ion-to neutral-to positive ion (NeNePo) spectroscopy starting from the linear Ag−3 anionic species. For this purpose we use our newly developed field-induced surface hopping method (FISH) augmented for the description of photoionization processes. Furthermore we employ our method for nonadiabatic molecular dynamics “on the fly” in the framework of time-dependent density functional theory generalized for open shell systems. Our presented approach is generally applicable for the prediction of time-resolved photoelectron spectra and their analysis in systems with complex electronic structure as well as many nuclear degrees freedom. This theoretical development should serve to stimulate new ultrafast experiments.}, author = {Mitrić, Roland and Petersen, Jens and Wohlgemuth, Matthias and Werner, Ute and Bonačić-Koutecký, Vlasta}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 19, pages = {8690-8696}, publisher = {The Royal Society of Chemistry}, title = {Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag3}, volume = 13, year = 2011 }

%0 Journal Article %1 C0CP02935A %A Mitrić, Roland %A Petersen, Jens %A Wohlgemuth, Matthias %A Werner, Ute %A Bonačić-Koutecký, Vlasta %D 2011 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 19 %P 8690-8696 %R 10.1039/C0CP02935A %T Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag3 %U http://dx.doi.org/10.1039/C0CP02935A %V 13 %X We present the simulation of time-resolved photoelectron spectra of Ag3 involving excitation from the linear transition state, where nonadiabatic relaxation takes place in a complex manifold of electronic states. Thus, we address ultrafast processes reachable by negative ion-to neutral-to positive ion (NeNePo) spectroscopy starting from the linear Ag−3 anionic species. For this purpose we use our newly developed field-induced surface hopping method (FISH) augmented for the description of photoionization processes. Furthermore we employ our method for nonadiabatic molecular dynamics “on the fly” in the framework of time-dependent density functional theory generalized for open shell systems. Our presented approach is generally applicable for the prediction of time-resolved photoelectron spectra and their analysis in systems with complex electronic structure as well as many nuclear degrees freedom. This theoretical development should serve to stimulate new ultrafast experiments.
Tuning Cluster Reactivity by Charge State and Composition: Experimental and Theoretical Investigation of CO Binding Energies to AgnAum+/− (n + m = 3). Popolan, Denisia M.; Nössler, Melanie; Mitrić, Roland; Bernhardt, Thorsten M.; Bonačić-Koutecký, Vlasta. In The Journal of Physical Chemistry A, 115(6), pp. 951–959. American Chemical Society (ACS), 2011.
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@article{Popolan_2011, author = {Popolan, Denisia M. and Nössler, Melanie and Mitrić, Roland and Bernhardt, Thorsten M. and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {01}, number = 6, pages = {951–959}, publisher = {American Chemical Society (ACS)}, title = {Tuning Cluster Reactivity by Charge State and Composition: Experimental and Theoretical Investigation of CO Binding Energies to AgnAum+/− (n + m = 3)}, volume = 115, year = 2011 }

%0 Journal Article %1 Popolan_2011 %A Popolan, Denisia M. %A Nössler, Melanie %A Mitrić, Roland %A Bernhardt, Thorsten M. %A Bonačić-Koutecký, Vlasta %D 2011 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 6 %P 951–959 %R 10.1021/jp106884p %T Tuning Cluster Reactivity by Charge State and Composition: Experimental and Theoretical Investigation of CO Binding Energies to AgnAum+/− (n + m = 3) %U http://dx.doi.org/10.1021/jp106884p %V 115
Reactivity of stoichiometric titanium oxide cations. Tyo, Eric C.; Nőβler Melanie; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Castleman Jr., A. W. In Phys. Chem. Chem. Phys., 13(10), pp. 4243–4249. The Royal Society of Chemistry, 2011.
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@article{C0CP02170A, abstract = {We present the results of a reactivity study of titanium cationic clusters towards CO{,} C2H2{,} C2H4 and C3H6 based on guided-ion-beam mass spectrometry and DFT calculations. We identified Ti2O4+ and to a lesser extent TiO2+ species which preferentially undergo oxidation reactions. An oxygen centered radical of Ti2O4+ is responsible for selective oxidation. Energy profiles and MD simulations reveal the mechanisms of the reactions. Regeneration of the oxygen centered radical was achieved experimentally and theoretically through the reaction of N2O with Ti2O3+.}, author = {Tyo, Eric C. and Nőβler, Melanie and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Castleman Jr., A. W.}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 10, pages = {4243-4249}, publisher = {The Royal Society of Chemistry}, title = {Reactivity of stoichiometric titanium oxide cations}, volume = 13, year = 2011 }

%0 Journal Article %1 C0CP02170A %A Tyo, Eric C. %A Nőβler, Melanie %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Castleman Jr., A. W. %D 2011 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 10 %P 4243-4249 %R 10.1039/C0CP02170A %T Reactivity of stoichiometric titanium oxide cations %U http://dx.doi.org/10.1039/C0CP02170A %V 13 %X We present the results of a reactivity study of titanium cationic clusters towards CO, C2H2, C2H4 and C3H6 based on guided-ion-beam mass spectrometry and DFT calculations. We identified Ti2O4+ and to a lesser extent TiO2+ species which preferentially undergo oxidation reactions. An oxygen centered radical of Ti2O4+ is responsible for selective oxidation. Energy profiles and MD simulations reveal the mechanisms of the reactions. Regeneration of the oxygen centered radical was achieved experimentally and theoretically through the reaction of N2O with Ti2O3+.
Simulation of laser-induced coupled electron-nuclear dynamics and time-resolved harmonic spectra in complex systems. Lisinetskaya, Polina G.; Mitrić, Roland. In Physical Review A, 83(3). American Physical Society (APS), 2011.
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@article{Lisinetskaya_2011, author = {Lisinetskaya, Polina G. and Mitrić, Roland}, journal = {Physical Review A}, keywords = {mitric}, month = {03}, number = 3, publisher = {American Physical Society (APS)}, title = {Simulation of laser-induced coupled electron-nuclear dynamics and time-resolved harmonic spectra in complex systems}, volume = 83, year = 2011 }

%0 Journal Article %1 Lisinetskaya_2011 %A Lisinetskaya, Polina G. %A Mitrić, Roland %D 2011 %I American Physical Society (APS) %J Physical Review A %N 3 %R 10.1103/physreva.83.033408 %T Simulation of laser-induced coupled electron-nuclear dynamics and time-resolved harmonic spectra in complex systems %U http://dx.doi.org/10.1103/PhysRevA.83.033408 %V 83
Electronic Structure Similarities in PbxSby–and SnxBiy–Clusters. Melko, Joshua J.; Werner, Ute; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Castleman, A. W. In The Journal of Physical Chemistry A, 115(37), pp. 10276–10280. American Chemical Society (ACS), 2011.
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@article{Melko_2011, author = {Melko, Joshua J. and Werner, Ute and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Castleman, A. W.}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {08}, number = 37, pages = {10276–10280}, publisher = {American Chemical Society (ACS)}, title = {Electronic Structure Similarities in PbxSby–and SnxBiy–Clusters}, volume = 115, year = 2011 }

%0 Journal Article %1 Melko_2011 %A Melko, Joshua J. %A Werner, Ute %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Castleman, A. W. %D 2011 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 37 %P 10276–10280 %R 10.1021/jp207474h %T Electronic Structure Similarities in PbxSby–and SnxBiy–Clusters %U http://dx.doi.org/10.1021/jp207474h %V 115
Investigating Reactive Superoxide Units Bound to Zirconium Oxide Cations. Tyo, Eric C.; Nossler, Melanie; Harmon, Christopher L.; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Castleman, A. W. In The Journal of Physical Chemistry C, 115(44), pp. 21559–21566. American Chemical Society (ACS), 2011.
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@article{Tyo_2011, author = {Tyo, Eric C. and Nossler, Melanie and Harmon, Christopher L. and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Castleman, A. W.}, journal = {The Journal of Physical Chemistry C}, keywords = {mitric}, month = 10, number = 44, pages = {21559–21566}, publisher = {American Chemical Society (ACS)}, title = {Investigating Reactive Superoxide Units Bound to Zirconium Oxide Cations}, volume = 115, year = 2011 }

%0 Journal Article %1 Tyo_2011 %A Tyo, Eric C. %A Nossler, Melanie %A Harmon, Christopher L. %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Castleman, A. W. %D 2011 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry C %N 44 %P 21559–21566 %R 10.1021/jp204453a %T Investigating Reactive Superoxide Units Bound to Zirconium Oxide Cations %U http://dx.doi.org/10.1021/jp204453a %V 115
Structural and Optical Properties of Isolated Noble Metal–Glutathione Complexes: Insight into the Chemistry of Liganded Nanoclusters. Bellina, Bruno; Compagnon, Isabelle; Bertorelle, Franck; Broyer, Michel; Antoine, Rodolphe; Dugourd, Philippe; Gell, Lars; Kulesza, Alexander; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In The Journal of Physical Chemistry C, 115(50), pp. 24549–24554. American Chemical Society (ACS), 2011.
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@article{Bellina_2011, author = {Bellina, Bruno and Compagnon, Isabelle and Bertorelle, Franck and Broyer, Michel and Antoine, Rodolphe and Dugourd, Philippe and Gell, Lars and Kulesza, Alexander and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Physical Chemistry C}, keywords = {mitric}, month = 11, number = 50, pages = {24549–24554}, publisher = {American Chemical Society (ACS)}, title = {Structural and Optical Properties of Isolated Noble Metal–Glutathione Complexes: Insight into the Chemistry of Liganded Nanoclusters}, volume = 115, year = 2011 }

%0 Journal Article %1 Bellina_2011 %A Bellina, Bruno %A Compagnon, Isabelle %A Bertorelle, Franck %A Broyer, Michel %A Antoine, Rodolphe %A Dugourd, Philippe %A Gell, Lars %A Kulesza, Alexander %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2011 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry C %N 50 %P 24549–24554 %R 10.1021/jp207158v %T Structural and Optical Properties of Isolated Noble Metal–Glutathione Complexes: Insight into the Chemistry of Liganded Nanoclusters %U http://dx.doi.org/10.1021/jp207158v %V 115
Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water. Wohlgemuth, Matthias; Bonačić-Koutecký, Vlasta; Mitrić, Roland. In The Journal of Chemical Physics, 135(5). AIP Publishing, 2011.
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@article{Wohlgemuth_2011, author = {Wohlgemuth, Matthias and Bonačić-Koutecký, Vlasta and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {08}, number = 5, publisher = {AIP Publishing}, title = {Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water}, volume = 135, year = 2011 }

%0 Journal Article %1 Wohlgemuth_2011 %A Wohlgemuth, Matthias %A Bonačić-Koutecký, Vlasta %A Mitrić, Roland %D 2011 %I AIP Publishing %J The Journal of Chemical Physics %N 5 %R 10.1063/1.3622563 %T Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water %U http://dx.doi.org/10.1063/1.3622563 %V 135

2010[ to top ]

Simulation of time resolved photoelectron spectra with Stieltjes imaging illustrated on ultrafast internal conversion in pyrazine. Werner, Ute; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In The Journal of Chemical Physics, 132(17). AIP Publishing, 2010.
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@article{Werner_2010, author = {Werner, Ute and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {05}, number = 17, publisher = {AIP Publishing}, title = {Simulation of time resolved photoelectron spectra with Stieltjes imaging illustrated on ultrafast internal conversion in pyrazine}, volume = 132, year = 2010 }

%0 Journal Article %1 Werner_2010 %A Werner, Ute %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2010 %I AIP Publishing %J The Journal of Chemical Physics %N 17 %R 10.1063/1.3395160 %T Simulation of time resolved photoelectron spectra with Stieltjes imaging illustrated on ultrafast internal conversion in pyrazine %U http://dx.doi.org/10.1063/1.3395160 %V 132
Composition dependent adsorption of multiple CO molecules on binary silver–gold clusters AgnAum+ (n + m = 5): theory and experiment. Popolan, Denisia M.; Nößler, Melanie; Mitrić, Roland; Bernhardt, Thorsten M.; Bonačić-Koutecký, Vlasta. In Phys. Chem. Chem. Phys., 12(28), pp. 7865–7873. The Royal Society of Chemistry, 2010.
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@article{B924022E, abstract = {The binding energies of multiple CO molecules to five-atom silver–gold cluster cations have been obtained employing temperature dependent gas phase ion trap measurements and ab initio calculations. The CO binding energies to AgnAum+ (n + m = 5) decrease with increasing number of silver atoms. Most strikingly{,} after the adsorption of the fourth CO to Au5+ and of the third CO to Ag5+{,} respectively{,} a pronounced decrease in the binding energies of further CO molecules was observed. This is related to a CO-induced structural transformation yielding more compact metal cluster geometries. First principles calculations revealed that the exact structure of the carbonyl complexes with multiple CO and the nature of the CO-induced structural transformation strongly depend on the composition of the metal cluster as well as on the number of adsorbed CO molecules.}, author = {Popolan, Denisia M. and Nößler, Melanie and Mitrić, Roland and Bernhardt, Thorsten M. and Bonačić-Koutecký, Vlasta}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 28, pages = {7865-7873}, publisher = {The Royal Society of Chemistry}, title = {Composition dependent adsorption of multiple CO molecules on binary silver–gold clusters AgnAum+ (n + m = 5): theory and experiment}, volume = 12, year = 2010 }

%0 Journal Article %1 B924022E %A Popolan, Denisia M. %A Nößler, Melanie %A Mitrić, Roland %A Bernhardt, Thorsten M. %A Bonačić-Koutecký, Vlasta %D 2010 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 28 %P 7865-7873 %R 10.1039/B924022E %T Composition dependent adsorption of multiple CO molecules on binary silver–gold clusters AgnAum+ (n + m = 5): theory and experiment %U http://dx.doi.org/10.1039/B924022E %V 12 %X The binding energies of multiple CO molecules to five-atom silver–gold cluster cations have been obtained employing temperature dependent gas phase ion trap measurements and ab initio calculations. The CO binding energies to AgnAum+ (n + m = 5) decrease with increasing number of silver atoms. Most strikingly, after the adsorption of the fourth CO to Au5+ and of the third CO to Ag5+, respectively, a pronounced decrease in the binding energies of further CO molecules was observed. This is related to a CO-induced structural transformation yielding more compact metal cluster geometries. First principles calculations revealed that the exact structure of the carbonyl complexes with multiple CO and the nature of the CO-induced structural transformation strongly depend on the composition of the metal cluster as well as on the number of adsorbed CO molecules.
Experimental and theoretical study of the absorption properties of thiolated diamondoids. Landt, Lasse; Bostedt, Christoph; Wolter, David; Möller, Thomas; Dahl, Jeremy E. P.; Carlson, Robert M. K.; Tkachenko, Boryslav A.; Fokin, Andrey A.; Schreiner, Peter R.; Kulesza, Alexander; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In The Journal of Chemical Physics, 132(14). AIP Publishing, 2010.
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@article{Landt_2010, author = {Landt, Lasse and Bostedt, Christoph and Wolter, David and Möller, Thomas and Dahl, Jeremy E. P. and Carlson, Robert M. K. and Tkachenko, Boryslav A. and Fokin, Andrey A. and Schreiner, Peter R. and Kulesza, Alexander and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {04}, number = 14, publisher = {AIP Publishing}, title = {Experimental and theoretical study of the absorption properties of thiolated diamondoids}, volume = 132, year = 2010 }

%0 Journal Article %1 Landt_2010 %A Landt, Lasse %A Bostedt, Christoph %A Wolter, David %A Möller, Thomas %A Dahl, Jeremy E. P. %A Carlson, Robert M. K. %A Tkachenko, Boryslav A. %A Fokin, Andrey A. %A Schreiner, Peter R. %A Kulesza, Alexander %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2010 %I AIP Publishing %J The Journal of Chemical Physics %N 14 %R 10.1063/1.3356034 %T Experimental and theoretical study of the absorption properties of thiolated diamondoids %U http://dx.doi.org/10.1063/1.3356034 %V 132
Theoretical study of structural and optical properties of small silver and gold clusters at defect centers of MgO. Bürgel, Christian; Mitrić, Roland; Bonačić‐Koutecký, Vlasta. In physica status solidi (b), 247(5), pp. 1099–1108. Wiley, 2010.
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- [ DOI ]
@article{B_rgel_2010, author = {Bürgel, Christian and Mitrić, Roland and Bonačić‐Koutecký, Vlasta}, journal = {physica status solidi (b)}, keywords = {mitric}, month = {05}, number = 5, pages = {1099–1108}, publisher = {Wiley}, title = {Theoretical study of structural and optical properties of small silver and gold clusters at defect centers of MgO}, volume = 247, year = 2010 }

%0 Journal Article %1 B_rgel_2010 %A Bürgel, Christian %A Mitrić, Roland %A Bonačić‐Koutecký, Vlasta %D 2010 %I Wiley %J physica status solidi (b) %N 5 %P 1099–1108 %R 10.1002/pssb.200945503 %T Theoretical study of structural and optical properties of small silver and gold clusters at defect centers of MgO %U http://dx.doi.org/10.1002/pssb.200945503 %V 247
Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy. Barbatti, Mario; Pittner, Jiří; Pederzoli, Marek; Werner, Ute; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Lischka, Hans. In Chemical Physics, 375(1), pp. 26–34. Elsevier BV, 2010.
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@article{Barbatti_2010, author = {Barbatti, Mario and Pittner, Jiří and Pederzoli, Marek and Werner, Ute and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Lischka, Hans}, journal = {Chemical Physics}, keywords = {mitric}, month = {09}, number = 1, pages = {26–34}, publisher = {Elsevier BV}, title = {Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy}, volume = 375, year = 2010 }

%0 Journal Article %1 Barbatti_2010 %A Barbatti, Mario %A Pittner, Jiří %A Pederzoli, Marek %A Werner, Ute %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Lischka, Hans %D 2010 %I Elsevier BV %J Chemical Physics %N 1 %P 26–34 %R 10.1016/j.chemphys.2010.07.014 %T Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy %U http://dx.doi.org/10.1016/j.chemphys.2010.07.014 %V 375
How Shaped Light Discriminates Nearly Identical Biochromophores. Petersen, Jens; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Wolf, Jean-Pierre; Roslund, Jonathan; Rabitz, Herschel. In Physical Review Letters, 105(7). American Physical Society (APS), 2010.
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@article{Petersen_2010, author = {Petersen, Jens and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Wolf, Jean-Pierre and Roslund, Jonathan and Rabitz, Herschel}, journal = {Physical Review Letters}, keywords = {mitric}, month = {08}, number = 7, publisher = {American Physical Society (APS)}, title = {How Shaped Light Discriminates Nearly Identical Biochromophores}, volume = 105, year = 2010 }

%0 Journal Article %1 Petersen_2010 %A Petersen, Jens %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Wolf, Jean-Pierre %A Roslund, Jonathan %A Rabitz, Herschel %D 2010 %I American Physical Society (APS) %J Physical Review Letters %N 7 %R 10.1103/physrevlett.105.073003 %T How Shaped Light Discriminates Nearly Identical Biochromophores %U http://dx.doi.org/10.1103/PhysRevLett.105.073003 %V 105
Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping. Mitrić, Roland; Petersen, Jens; Wohlgemuth, Matthias; Werner, Ute; Bonačić-Koutecký, Vlasta; Wöste, Ludger; Jortner, Joshua. In The Journal of Physical Chemistry A, 115(16), pp. 3755–3765. American Chemical Society (ACS), 2010.
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@article{Mitri__2010, author = {Mitrić, Roland and Petersen, Jens and Wohlgemuth, Matthias and Werner, Ute and Bonačić-Koutecký, Vlasta and Wöste, Ludger and Jortner, Joshua}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = 10, number = 16, pages = {3755–3765}, publisher = {American Chemical Society (ACS)}, title = {Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping}, volume = 115, year = 2010 }

%0 Journal Article %1 Mitri__2010 %A Mitrić, Roland %A Petersen, Jens %A Wohlgemuth, Matthias %A Werner, Ute %A Bonačić-Koutecký, Vlasta %A Wöste, Ludger %A Jortner, Joshua %D 2010 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 16 %P 3755–3765 %R 10.1021/jp106355n %T Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping %U http://dx.doi.org/10.1021/jp106355n %V 115
Doubly Charged Silver Clusters Stabilized by Tryptophan: Ag₄²⁺ as an Optical Marker for Monitoring Particle Growth.. Kulesza, Alexander; Mitrić, Roland; Bonačić‐Koutecký, Vlasta; Bellina, Bruno; Compagnon, Isabelle; Broyer, Michel; Antoine, Rodolphe; Dugourd, Philippe. In Angewandte Chemie International Edition, 50(4), pp. 878–881. Wiley, 2010.
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@article{Kulesza_2010, author = {Kulesza, Alexander and Mitrić, Roland and Bonačić‐Koutecký, Vlasta and Bellina, Bruno and Compagnon, Isabelle and Broyer, Michel and Antoine, Rodolphe and Dugourd, Philippe}, journal = {Angewandte Chemie International Edition}, keywords = {mitric}, month = 12, number = 4, pages = {878–881}, publisher = {Wiley}, title = {Doubly Charged Silver Clusters Stabilized by Tryptophan: Ag42+ as an Optical Marker for Monitoring Particle Growth}, volume = 50, year = 2010 }

%0 Journal Article %1 Kulesza_2010 %A Kulesza, Alexander %A Mitrić, Roland %A Bonačić‐Koutecký, Vlasta %A Bellina, Bruno %A Compagnon, Isabelle %A Broyer, Michel %A Antoine, Rodolphe %A Dugourd, Philippe %D 2010 %I Wiley %J Angewandte Chemie International Edition %N 4 %P 878–881 %R 10.1002/anie.201005419 %T Doubly Charged Silver Clusters Stabilized by Tryptophan: Ag42+ as an Optical Marker for Monitoring Particle Growth %U http://dx.doi.org/10.1002/anie.201005419 %V 50
Ultrafast photodynamics of furan. Fuji, Takao; Suzuki, Yoshi-Ichi; Horio, Takuya; Suzuki, Toshinori; Mitrić, Roland; Werner, Ute; Bonačić-Koutecký, Vlasta. In The Journal of Chemical Physics, 133(23). AIP Publishing, 2010.
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@article{Fuji_2010, author = {Fuji, Takao and Suzuki, Yoshi-Ichi and Horio, Takuya and Suzuki, Toshinori and Mitrić, Roland and Werner, Ute and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 12, number = 23, publisher = {AIP Publishing}, title = {Ultrafast photodynamics of furan}, volume = 133, year = 2010 }

%0 Journal Article %1 Fuji_2010 %A Fuji, Takao %A Suzuki, Yoshi-Ichi %A Horio, Takuya %A Suzuki, Toshinori %A Mitrić, Roland %A Werner, Ute %A Bonačić-Koutecký, Vlasta %D 2010 %I AIP Publishing %J The Journal of Chemical Physics %N 23 %R 10.1063/1.3518441 %T Ultrafast photodynamics of furan %U http://dx.doi.org/10.1063/1.3518441 %V 133

2009[ to top ]

Silver Cluster Chromophores for Absorption Enhancement of Peptides. Kulesza, Alexander; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In The Journal of Physical Chemistry A, 113(16), pp. 3783–3788. American Chemical Society (ACS), 2009.
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@article{Kulesza_2009, author = {Kulesza, Alexander and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {01}, number = 16, pages = {3783–3788}, publisher = {American Chemical Society (ACS)}, title = {Silver Cluster Chromophores for Absorption Enhancement of Peptides}, volume = 113, year = 2009 }

%0 Journal Article %1 Kulesza_2009 %A Kulesza, Alexander %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2009 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 16 %P 3783–3788 %R 10.1021/jp809118q %T Silver Cluster Chromophores for Absorption Enhancement of Peptides %U http://dx.doi.org/10.1021/jp809118q %V 113
Influence of Charge State on Catalytic Oxidation Reactions at Metal Oxide Clusters Containing Radical Oxygen Centers. Johnson, Grant E.; Mitrić, Roland; Nössler, Melanie; Tyo, Eric C.; Bonačić-Koutecký, Vlasta; Castleman, A. W. In Journal of the American Chemical Society, 131(15), pp. 5460–5470. American Chemical Society (ACS), 2009.
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@article{Johnson_2009, author = {Johnson, Grant E. and Mitrić, Roland and Nössler, Melanie and Tyo, Eric C. and Bonačić-Koutecký, Vlasta and Castleman, A. W.}, journal = {Journal of the American Chemical Society}, keywords = {mitric}, month = {03}, number = 15, pages = {5460–5470}, publisher = {American Chemical Society (ACS)}, title = {Influence of Charge State on Catalytic Oxidation Reactions at Metal Oxide Clusters Containing Radical Oxygen Centers}, volume = 131, year = 2009 }

%0 Journal Article %1 Johnson_2009 %A Johnson, Grant E. %A Mitrić, Roland %A Nössler, Melanie %A Tyo, Eric C. %A Bonačić-Koutecký, Vlasta %A Castleman, A. W. %D 2009 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 15 %P 5460–5470 %R 10.1021/ja807499z %T Influence of Charge State on Catalytic Oxidation Reactions at Metal Oxide Clusters Containing Radical Oxygen Centers %U http://dx.doi.org/10.1021/ja807499z %V 131
Laser-field-induced surface-hopping method for the simulation and control of ultrafast photodynamics. Mitrić, Roland; Petersen, Jens; Bonačić-Koutecký, Vlasta. In Physical Review A, 79(5). American Physical Society (APS), 2009.
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@article{Mitri__2009, author = {Mitrić, Roland and Petersen, Jens and Bonačić-Koutecký, Vlasta}, journal = {Physical Review A}, keywords = {mitric}, month = {05}, number = 5, publisher = {American Physical Society (APS)}, title = {Laser-field-induced surface-hopping method for the simulation and control of ultrafast photodynamics}, volume = 79, year = 2009 }

%0 Journal Article %1 Mitri__2009 %A Mitrić, Roland %A Petersen, Jens %A Bonačić-Koutecký, Vlasta %D 2009 %I American Physical Society (APS) %J Physical Review A %N 5 %R 10.1103/physreva.79.053416 %T Laser-field-induced surface-hopping method for the simulation and control of ultrafast photodynamics %U http://dx.doi.org/10.1103/PhysRevA.79.053416 %V 79
Optical and Structural Properties of Copper−Oxytocin Dications in the Gas Phase. Joly, Laure; Antoine, Rodolphe; Albrieux, Florian; Ballivian, Renaud; Broyer, Michel; Chirot, Fabien; Lemoine, Jérôme; Dugourd, Philippe; Greco, Claudio; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In The Journal of Physical Chemistry B, 113(32), pp. 11293–11300. American Chemical Society (ACS), 2009.
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@article{Joly_2009, author = {Joly, Laure and Antoine, Rodolphe and Albrieux, Florian and Ballivian, Renaud and Broyer, Michel and Chirot, Fabien and Lemoine, Jérôme and Dugourd, Philippe and Greco, Claudio and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Physical Chemistry B}, keywords = {mitric}, month = {07}, number = 32, pages = {11293–11300}, publisher = {American Chemical Society (ACS)}, title = {Optical and Structural Properties of Copper−Oxytocin Dications in the Gas Phase}, volume = 113, year = 2009 }

%0 Journal Article %1 Joly_2009 %A Joly, Laure %A Antoine, Rodolphe %A Albrieux, Florian %A Ballivian, Renaud %A Broyer, Michel %A Chirot, Fabien %A Lemoine, Jérôme %A Dugourd, Philippe %A Greco, Claudio %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2009 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry B %N 32 %P 11293–11300 %R 10.1021/jp9037478 %T Optical and Structural Properties of Copper−Oxytocin Dications in the Gas Phase %U http://dx.doi.org/10.1021/jp9037478 %V 113
Clusters as model systems for investigating nanoscale oxidation catalysis. Johnson, Grant E.; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Castleman, A.W. In Chemical Physics Letters, 475(1–3), pp. 1–9. Elsevier BV, 2009.
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@article{Johnson_2009, author = {Johnson, Grant E. and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Castleman, A.W.}, journal = {Chemical Physics Letters}, keywords = {mitric}, month = {06}, number = {1–3}, pages = {1–9}, publisher = {Elsevier BV}, title = {Clusters as model systems for investigating nanoscale oxidation catalysis}, volume = 475, year = 2009 }

%0 Journal Article %1 Johnson_2009 %A Johnson, Grant E. %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Castleman, A.W. %D 2009 %I Elsevier BV %J Chemical Physics Letters %N 1–3 %P 1–9 %R 10.1016/j.cplett.2009.04.003 %T Clusters as model systems for investigating nanoscale oxidation catalysis %U http://dx.doi.org/10.1016/j.cplett.2009.04.003 %V 475
Gas‐Phase Synthesis and Intense Visible Absorption of Tryptophan–Gold Cations. Antoine, Rodolphe; Bertorelle, Franck; Broyer, Michel; Compagnon, Isabelle; Dugourd, Philippe; Kulesza, Alexander; Mitrić, Roland; Bonačić‐Koutecký, Vlasta. In Angewandte Chemie International Edition, 48(42), pp. 7829–7832. Wiley, 2009.
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@article{Antoine_2009, author = {Antoine, Rodolphe and Bertorelle, Franck and Broyer, Michel and Compagnon, Isabelle and Dugourd, Philippe and Kulesza, Alexander and Mitrić, Roland and Bonačić‐Koutecký, Vlasta}, journal = {Angewandte Chemie International Edition}, keywords = {mitric}, month = {09}, number = 42, pages = {7829–7832}, publisher = {Wiley}, title = {Gas‐Phase Synthesis and Intense Visible Absorption of Tryptophan–Gold Cations}, volume = 48, year = 2009 }

%0 Journal Article %1 Antoine_2009 %A Antoine, Rodolphe %A Bertorelle, Franck %A Broyer, Michel %A Compagnon, Isabelle %A Dugourd, Philippe %A Kulesza, Alexander %A Mitrić, Roland %A Bonačić‐Koutecký, Vlasta %D 2009 %I Wiley %J Angewandte Chemie International Edition %N 42 %P 7829–7832 %R 10.1002/anie.200902882 %T Gas‐Phase Synthesis and Intense Visible Absorption of Tryptophan–Gold Cations %U http://dx.doi.org/10.1002/anie.200902882 %V 48
Generation of Oxygen Radical Centers in Binary Neutral Metal Oxide Clusters for Catalytic Oxidation Reactions. Nößler, Melanie; Mitrić, Roland; Bonačić‐Koutecký, Vlasta; Johnson, Grant E.; Tyo, Eric C.; Castleman, A. Welford. In Angewandte Chemie International Edition, 49(2), pp. 407–410. Wiley, 2009.
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@article{N_ler_2009, author = {Nößler, Melanie and Mitrić, Roland and Bonačić‐Koutecký, Vlasta and Johnson, Grant E. and Tyo, Eric C. and Castleman, A. Welford}, journal = {Angewandte Chemie International Edition}, keywords = {mitric}, month = 12, number = 2, pages = {407–410}, publisher = {Wiley}, title = {Generation of Oxygen Radical Centers in Binary Neutral Metal Oxide Clusters for Catalytic Oxidation Reactions}, volume = 49, year = 2009 }

%0 Journal Article %1 N_ler_2009 %A Nößler, Melanie %A Mitrić, Roland %A Bonačić‐Koutecký, Vlasta %A Johnson, Grant E. %A Tyo, Eric C. %A Castleman, A. Welford %D 2009 %I Wiley %J Angewandte Chemie International Edition %N 2 %P 407–410 %R 10.1002/anie.200905434 %T Generation of Oxygen Radical Centers in Binary Neutral Metal Oxide Clusters for Catalytic Oxidation Reactions %U http://dx.doi.org/10.1002/anie.200905434 %V 49
Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method. Mitrić, Roland; Werner, Ute; Wohlgemuth, Matthias; Seifert, Gotthard; Bonačić-Koutecký, Vlasta. In The Journal of Physical Chemistry A, 113(45), pp. 12700–12705. American Chemical Society (ACS), 2009.
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@article{Mitri__2009, author = {Mitrić, Roland and Werner, Ute and Wohlgemuth, Matthias and Seifert, Gotthard and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {08}, number = 45, pages = {12700–12705}, publisher = {American Chemical Society (ACS)}, title = {Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method}, volume = 113, year = 2009 }

%0 Journal Article %1 Mitri__2009 %A Mitrić, Roland %A Werner, Ute %A Wohlgemuth, Matthias %A Seifert, Gotthard %A Bonačić-Koutecký, Vlasta %D 2009 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 45 %P 12700–12705 %R 10.1021/jp905600w %T Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method %U http://dx.doi.org/10.1021/jp905600w %V 113

2008[ to top ]

Ultrafast dynamics in noble metal clusters: The role of internal vibrational redistribution. Bonačić-Koutecký, Vlasta; Mitrić, Roland; Bürgel, Christian; Nößler, Melanie. In Chemical Physics, 350(1–3), pp. 111–117. Elsevier BV, 2008.
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@article{Bona_i_Kouteck__2008, author = {Bonačić-Koutecký, Vlasta and Mitrić, Roland and Bürgel, Christian and Nößler, Melanie}, journal = {Chemical Physics}, keywords = {mitric}, month = {06}, number = {1–3}, pages = {111–117}, publisher = {Elsevier BV}, title = {Ultrafast dynamics in noble metal clusters: The role of internal vibrational redistribution}, volume = 350, year = 2008 }

%0 Journal Article %1 Bona_i_Kouteck__2008 %A Bonačić-Koutecký, Vlasta %A Mitrić, Roland %A Bürgel, Christian %A Nößler, Melanie %D 2008 %I Elsevier BV %J Chemical Physics %N 1–3 %P 111–117 %R 10.1016/j.chemphys.2008.01.009 %T Ultrafast dynamics in noble metal clusters: The role of internal vibrational redistribution %U http://dx.doi.org/10.1016/j.chemphys.2008.01.009 %V 350
Absorption properties of cationic silver cluster–tryptophan complexes: A model for photoabsorption and photoemission enhancement in nanoparticle–biomolecule systems. Mitrić, Roland; Petersen, Jens; Kulesza, Alexander; Bonačić-Koutecký, Vlasta; Tabarin, Thibault; Compagnon, Isabelle; Antoine, Rodolphe; Broyer, Michel; Dugourd, Philippe. In Chemical Physics, 343(2–3), pp. 372–380. Elsevier BV, 2008.
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@article{Mitri__2008, author = {Mitrić, Roland and Petersen, Jens and Kulesza, Alexander and Bonačić-Koutecký, Vlasta and Tabarin, Thibault and Compagnon, Isabelle and Antoine, Rodolphe and Broyer, Michel and Dugourd, Philippe}, journal = {Chemical Physics}, keywords = {mitric}, month = {01}, number = {2–3}, pages = {372–380}, publisher = {Elsevier BV}, title = {Absorption properties of cationic silver cluster–tryptophan complexes: A model for photoabsorption and photoemission enhancement in nanoparticle–biomolecule systems}, volume = 343, year = 2008 }

%0 Journal Article %1 Mitri__2008 %A Mitrić, Roland %A Petersen, Jens %A Kulesza, Alexander %A Bonačić-Koutecký, Vlasta %A Tabarin, Thibault %A Compagnon, Isabelle %A Antoine, Rodolphe %A Broyer, Michel %A Dugourd, Philippe %D 2008 %I Elsevier BV %J Chemical Physics %N 2–3 %P 372–380 %R 10.1016/j.chemphys.2007.09.033 %T Absorption properties of cationic silver cluster–tryptophan complexes: A model for photoabsorption and photoemission enhancement in nanoparticle–biomolecule systems %U http://dx.doi.org/10.1016/j.chemphys.2007.09.033 %V 343
Influence of Charge State on the Mechanism of CO Oxidation on Gold Clusters. Bürgel, Christian; Reilly, Nelly M.; Johnson, Grant E.; Mitrić, Roland; Kimble, Michele L.; Castleman, A. W.; Bonačić-Koutecký, Vlasta. In Journal of the American Chemical Society, 130(5), pp. 1694–1698. American Chemical Society (ACS), 2008.
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@article{B_rgel_2008, author = {Bürgel, Christian and Reilly, Nelly M. and Johnson, Grant E. and Mitrić, Roland and Kimble, Michele L. and Castleman, A. W. and Bonačić-Koutecký, Vlasta}, journal = {Journal of the American Chemical Society}, keywords = {mitric}, month = {01}, number = 5, pages = {1694–1698}, publisher = {American Chemical Society (ACS)}, title = {Influence of Charge State on the Mechanism of CO Oxidation on Gold Clusters}, volume = 130, year = 2008 }

%0 Journal Article %1 B_rgel_2008 %A Bürgel, Christian %A Reilly, Nelly M. %A Johnson, Grant E. %A Mitrić, Roland %A Kimble, Michele L. %A Castleman, A. W. %A Bonačić-Koutecký, Vlasta %D 2008 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 5 %P 1694–1698 %R 10.1021/ja0768542 %T Influence of Charge State on the Mechanism of CO Oxidation on Gold Clusters %U http://dx.doi.org/10.1021/ja0768542 %V 130
A DFT study of EPR parameters in Cu(ii) complexes of the octarepeat region of the prion protein. Bruschi, Maurizio; De Gioia, Luca; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Fantucci, Piercarlo. In Phys. Chem. Chem. Phys., 10(31), pp. 4573–4583. The Royal Society of Chemistry, 2008.
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- [ DOI ]
@article{B718603G, abstract = {The present paper shows how theoretically determined electron paramagnetic resonance (EPR) parameters can help in assigning the most favorable structure of Cu(ii) complexes in octarepeat (OR) regions (PHGGGWGQ) of the prion protein (PrP). This could contribute to a better understanding of the molecular structure of the Cu(OR) complexes{,} as some features of such species in solution are still unclear. The present theoretical investigation on [Cu(ii)(HGGG)] and [Cu(ii)(HGGGW)] complexes was carried out to confirm the stability of relevant isomers{,} and in particular{,} to evaluate the hyperfine coupling constants (hcc) with 63Cu{,} 14N and 17O nuclei{,} as well as the g values. The hcc (and to a lesser extent the g components) are useful probes for checking whether the computed EPR parameters for specific isomers fit the experimental data{,} thus permitting the association of the observed spectra with a specific complex structure. The results obtained suggest that the Cu(ii) ion in the [Cu(HGGG)] isomers prefers a square pyramidal coordination with three nitrogen atoms of the peptide and one carbonyl oxygen atom in the basal plane. Also the Cu(ii) ion in the [Cu(HGGGW)] complex is penta-coordinated. The penta-coordination does not actually involve the tryptophan residue but an additional water molecule{,} forced to occupy the axial coordination position by a rather extended hydrogen-bond network{,} promoted by the tryptophan residue. The comparison between the calculated and experimental values of EPR parameters allows one to suggest the assignment of the coordination mode of the Cu(ii) ion in the considered peptide ligands. The computed values of the g components seem to be little affected by a particular coordination mode. In particular{,} the g∥ component is always underestimated by about 0.1 with respect to the experiment. The calculated values of the hcc{,} in contrast{,} are in acceptable agreement with the experimental values{,} in spite of the fact that the large size of the species under consideration forced us to accept a certain level of approximation in the computational procedure. Nevertheless{,} the present study must be considered as one of the first examples of truly ab initio calculations of EPR parameters for systems as large as the Cu(OR)-type complexes.}, author = {Bruschi, Maurizio and De Gioia, Luca and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Fantucci, Piercarlo}, journal = {Phys. Chem. Chem. Phys.}, keywords = {mitric}, number = 31, pages = {4573-4583}, publisher = {The Royal Society of Chemistry}, title = {A DFT study of EPR parameters in Cu(ii) complexes of the octarepeat region of the prion protein}, volume = 10, year = 2008 }

%0 Journal Article %1 B718603G %A Bruschi, Maurizio %A De Gioia, Luca %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Fantucci, Piercarlo %D 2008 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %N 31 %P 4573-4583 %R 10.1039/B718603G %T A DFT study of EPR parameters in Cu(ii) complexes of the octarepeat region of the prion protein %U http://dx.doi.org/10.1039/B718603G %V 10 %X The present paper shows how theoretically determined electron paramagnetic resonance (EPR) parameters can help in assigning the most favorable structure of Cu(ii) complexes in octarepeat (OR) regions (PHGGGWGQ) of the prion protein (PrP). This could contribute to a better understanding of the molecular structure of the Cu(OR) complexes, as some features of such species in solution are still unclear. The present theoretical investigation on [Cu(ii)(HGGG)] and [Cu(ii)(HGGGW)] complexes was carried out to confirm the stability of relevant isomers, and in particular, to evaluate the hyperfine coupling constants (hcc) with 63Cu, 14N and 17O nuclei, as well as the g values. The hcc (and to a lesser extent the g components) are useful probes for checking whether the computed EPR parameters for specific isomers fit the experimental data, thus permitting the association of the observed spectra with a specific complex structure. The results obtained suggest that the Cu(ii) ion in the [Cu(HGGG)] isomers prefers a square pyramidal coordination with three nitrogen atoms of the peptide and one carbonyl oxygen atom in the basal plane. Also the Cu(ii) ion in the [Cu(HGGGW)] complex is penta-coordinated. The penta-coordination does not actually involve the tryptophan residue but an additional water molecule, forced to occupy the axial coordination position by a rather extended hydrogen-bond network, promoted by the tryptophan residue. The comparison between the calculated and experimental values of EPR parameters allows one to suggest the assignment of the coordination mode of the Cu(ii) ion in the considered peptide ligands. The computed values of the g components seem to be little affected by a particular coordination mode. In particular, the g∥ component is always underestimated by about 0.1 with respect to the experiment. The calculated values of the hcc, in contrast, are in acceptable agreement with the experimental values, in spite of the fact that the large size of the species under consideration forced us to accept a certain level of approximation in the computational procedure. Nevertheless, the present study must be considered as one of the first examples of truly ab initio calculations of EPR parameters for systems as large as the Cu(OR)-type complexes.
Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine. Werner, Ute; Mitrić, Roland; Suzuki, Toshinori; Bonačić-Koutecký, Vlasta. In Chemical Physics, 349(1–3), pp. 319–324. Elsevier BV, 2008.
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@article{Werner_2008, author = {Werner, Ute and Mitrić, Roland and Suzuki, Toshinori and Bonačić-Koutecký, Vlasta}, journal = {Chemical Physics}, keywords = {mitric}, month = {06}, number = {1–3}, pages = {319–324}, publisher = {Elsevier BV}, title = {Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine}, volume = 349, year = 2008 }

%0 Journal Article %1 Werner_2008 %A Werner, Ute %A Mitrić, Roland %A Suzuki, Toshinori %A Bonačić-Koutecký, Vlasta %D 2008 %I Elsevier BV %J Chemical Physics %N 1–3 %P 319–324 %R 10.1016/j.chemphys.2008.02.061 %T Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine %U http://dx.doi.org/10.1016/j.chemphys.2008.02.061 %V 349
Stoichiometric Zirconium Oxide Cations as Potential Building Blocks for Cluster Assembled Catalysts. Johnson, Grant E.; Mitrić, Roland; Tyo, Eric C.; Bonačić-Koutecký, Vlasta; Castleman, A. W. In Journal of the American Chemical Society, 130(42), pp. 13912–13920. American Chemical Society (ACS), 2008.
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@article{Johnson_2008, author = {Johnson, Grant E. and Mitrić, Roland and Tyo, Eric C. and Bonačić-Koutecký, Vlasta and Castleman, A. W.}, journal = {Journal of the American Chemical Society}, keywords = {mitric}, month = {09}, number = 42, pages = {13912–13920}, publisher = {American Chemical Society (ACS)}, title = {Stoichiometric Zirconium Oxide Cations as Potential Building Blocks for Cluster Assembled Catalysts}, volume = 130, year = 2008 }

%0 Journal Article %1 Johnson_2008 %A Johnson, Grant E. %A Mitrić, Roland %A Tyo, Eric C. %A Bonačić-Koutecký, Vlasta %A Castleman, A. W. %D 2008 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 42 %P 13912–13920 %R 10.1021/ja803246n %T Stoichiometric Zirconium Oxide Cations as Potential Building Blocks for Cluster Assembled Catalysts %U http://dx.doi.org/10.1021/ja803246n %V 130
Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline. Mitrić, Roland; Werner, Ute; Bonačić-Koutecký, Vlasta. In The Journal of Chemical Physics, 129(16). AIP Publishing, 2008.
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@article{Mitri__2008, author = {Mitrić, Roland and Werner, Ute and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 10, number = 16, publisher = {AIP Publishing}, title = {Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline}, volume = 129, year = 2008 }

%0 Journal Article %1 Mitri__2008 %A Mitrić, Roland %A Werner, Ute %A Bonačić-Koutecký, Vlasta %D 2008 %I AIP Publishing %J The Journal of Chemical Physics %N 16 %R 10.1063/1.3000012 %T Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline %U http://dx.doi.org/10.1063/1.3000012 %V 129
Absorption Enhancement and Conformational Control of Peptides by Small Silver Clusters. Tabarin, Thibault; Kulesza, Alexander; Antoine, Rodolphe; Mitrić, Roland; Broyer, Michel; Dugourd, Philippe; Bonačić-Koutecký, Vlasta. In Physical Review Letters, 101(21). American Physical Society (APS), 2008.
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@article{Tabarin_2008, author = {Tabarin, Thibault and Kulesza, Alexander and Antoine, Rodolphe and Mitrić, Roland and Broyer, Michel and Dugourd, Philippe and Bonačić-Koutecký, Vlasta}, journal = {Physical Review Letters}, keywords = {mitric}, month = 11, number = 21, publisher = {American Physical Society (APS)}, title = {Absorption Enhancement and Conformational Control of Peptides by Small Silver Clusters}, volume = 101, year = 2008 }

%0 Journal Article %1 Tabarin_2008 %A Tabarin, Thibault %A Kulesza, Alexander %A Antoine, Rodolphe %A Mitrić, Roland %A Broyer, Michel %A Dugourd, Philippe %A Bonačić-Koutecký, Vlasta %D 2008 %I American Physical Society (APS) %J Physical Review Letters %N 21 %R 10.1103/physrevlett.101.213001 %T Absorption Enhancement and Conformational Control of Peptides by Small Silver Clusters %U http://dx.doi.org/10.1103/PhysRevLett.101.213001 %V 101

2007[ to top ]

Size-dependent dynamics in excited states of gold clusters: From oscillatory motion to photoinduced melting. Stanzel, Jörg; Burmeister, Florian; Neeb, Matthias; Eberhardt, Wolfgang; Mitrić, Roland; Bürgel, Christian; Bonačić-Koutecký, Vlasta. In The Journal of Chemical Physics, 127(16). AIP Publishing, 2007.
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@article{Stanzel_2007, author = {Stanzel, Jörg and Burmeister, Florian and Neeb, Matthias and Eberhardt, Wolfgang and Mitrić, Roland and Bürgel, Christian and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 10, number = 16, publisher = {AIP Publishing}, title = {Size-dependent dynamics in excited states of gold clusters: From oscillatory motion to photoinduced melting}, volume = 127, year = 2007 }

%0 Journal Article %1 Stanzel_2007 %A Stanzel, Jörg %A Burmeister, Florian %A Neeb, Matthias %A Eberhardt, Wolfgang %A Mitrić, Roland %A Bürgel, Christian %A Bonačić-Koutecký, Vlasta %D 2007 %I AIP Publishing %J The Journal of Chemical Physics %N 16 %R 10.1063/1.2795727 %T Size-dependent dynamics in excited states of gold clusters: From oscillatory motion to photoinduced melting %U http://dx.doi.org/10.1063/1.2795727 %V 127
Photoabsorption and photofragmentation of isolated cationic silver cluster–tryptophan hybrid systems. Mitrić, Roland; Petersen, Jens; Kulesza, Alexander; Bonačić-Koutecký, Vlasta; Tabarin, Thibault; Compagnon, Isabelle; Antoine, Rodolphe; Broyer, Michel; Dugourd, Philippe. In The Journal of Chemical Physics, 127(13). AIP Publishing, 2007.
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@article{Mitri__2007, author = {Mitrić, Roland and Petersen, Jens and Kulesza, Alexander and Bonačić-Koutecký, Vlasta and Tabarin, Thibault and Compagnon, Isabelle and Antoine, Rodolphe and Broyer, Michel and Dugourd, Philippe}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 10, number = 13, publisher = {AIP Publishing}, title = {Photoabsorption and photofragmentation of isolated cationic silver cluster–tryptophan hybrid systems}, volume = 127, year = 2007 }

%0 Journal Article %1 Mitri__2007 %A Mitrić, Roland %A Petersen, Jens %A Kulesza, Alexander %A Bonačić-Koutecký, Vlasta %A Tabarin, Thibault %A Compagnon, Isabelle %A Antoine, Rodolphe %A Broyer, Michel %A Dugourd, Philippe %D 2007 %I AIP Publishing %J The Journal of Chemical Physics %N 13 %R 10.1063/1.2772630 %T Photoabsorption and photofragmentation of isolated cationic silver cluster–tryptophan hybrid systems %U http://dx.doi.org/10.1063/1.2772630 %V 127
Optimal control of mode-selective femtochemistry in multidimensional systems. Mitrić, Roland; Bonačić-Koutecký, Vlasta. In Physical Review A, 76(3). American Physical Society (APS), 2007.
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@article{Mitri__2007, author = {Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {Physical Review A}, keywords = {mitric}, month = {09}, number = 3, publisher = {American Physical Society (APS)}, title = {Optimal control of mode-selective femtochemistry in multidimensional systems}, volume = 76, year = 2007 }

%0 Journal Article %1 Mitri__2007 %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2007 %I American Physical Society (APS) %J Physical Review A %N 3 %R 10.1103/physreva.76.031405 %T Optimal control of mode-selective femtochemistry in multidimensional systems %U http://dx.doi.org/10.1103/PhysRevA.76.031405 %V 76
Reactivity-promoting criterion based on internal vibrational energy redistribution. Mitrić, Roland; Bürgel, Christian; Bonǎić-Koutecký, Vlasta. In Proceedings of the National Academy of Sciences, 104(25), pp. 10314–10317. 2007.
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@article{doi:10.1073/pnas.0704066104, abstract = {We propose to introduce intrinsic dynamical properties as a criterion for promoting reactivity of small size noble metal reactive centers relevant for heterogeneous catalysis. To illustrate the concept, collisions between Ag6− or Au6− clusters and molecular oxygen have been investigated with direct ab initio molecular dynamics by using DFT. We show that different nature and efficiency of internal vibrational energy redistribution (IVR) during reaction dynamics is responsible for significantly different sticking probabilities of O2 to gold and to silver clusters. In the case of Au6− and O2 collisions, resonant IVR occurs between two subunits activating O2 and promoting subsequent oxidation reactions. In contrast, a dissipative IVR in Ag6− and O2 molecule prevents O2 to react with other adsorbates. These findings allow us to introduce the nature of IVR as a criterion for promoting the reactivity of noble metal clusters: Resonant IVR between reactants promotes reactivity toward adsorbates.}, author = {Mitrić, Roland and Bürgel, Christian and Bonǎić-Koutecký, Vlasta}, journal = {Proceedings of the National Academy of Sciences}, keywords = {mitric}, number = 25, pages = {10314-10317}, title = {Reactivity-promoting criterion based on internal vibrational energy redistribution}, volume = 104, year = 2007 }

%0 Journal Article %1 doi:10.1073/pnas.0704066104 %A Mitrić, Roland %A Bürgel, Christian %A Bonǎić-Koutecký, Vlasta %D 2007 %J Proceedings of the National Academy of Sciences %N 25 %P 10314-10317 %R 10.1073/pnas.0704066104 %T Reactivity-promoting criterion based on internal vibrational energy redistribution %U https://www.pnas.org/doi/abs/10.1073/pnas.0704066104 %V 104 %X We propose to introduce intrinsic dynamical properties as a criterion for promoting reactivity of small size noble metal reactive centers relevant for heterogeneous catalysis. To illustrate the concept, collisions between Ag6− or Au6− clusters and molecular oxygen have been investigated with direct ab initio molecular dynamics by using DFT. We show that different nature and efficiency of internal vibrational energy redistribution (IVR) during reaction dynamics is responsible for significantly different sticking probabilities of O2 to gold and to silver clusters. In the case of Au6− and O2 collisions, resonant IVR occurs between two subunits activating O2 and promoting subsequent oxidation reactions. In contrast, a dissipative IVR in Ag6− and O2 molecule prevents O2 to react with other adsorbates. These findings allow us to introduce the nature of IVR as a criterion for promoting the reactivity of noble metal clusters: Resonant IVR between reactants promotes reactivity toward adsorbates.

2006[ to top ]

Joint experimental and theoretical investigations of the reactivity of Au2On− and Au3On− (n=1–5) with carbon monoxide. Kimble, Michele L.; Moore, Nelly A.; Johnson, Grant E.; Castleman, A. W.; Bürgel, Christian; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In The Journal of Chemical Physics, 125(20). AIP Publishing, 2006.
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@article{Kimble_2006, author = {Kimble, Michele L. and Moore, Nelly A. and Johnson, Grant E. and Castleman, A. W. and Bürgel, Christian and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 11, number = 20, publisher = {AIP Publishing}, title = {Joint experimental and theoretical investigations of the reactivity of Au2On− and Au3On− (n=1–5) with carbon monoxide}, volume = 125, year = 2006 }

%0 Journal Article %1 Kimble_2006 %A Kimble, Michele L. %A Moore, Nelly A. %A Johnson, Grant E. %A Castleman, A. W. %A Bürgel, Christian %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2006 %I AIP Publishing %J The Journal of Chemical Physics %N 20 %R 10.1063/1.2371002 %T Joint experimental and theoretical investigations of the reactivity of Au2On− and Au3On− (n=1–5) with carbon monoxide %U http://dx.doi.org/10.1063/1.2371002 %V 125
Spectroscopy of isolated, mass-selected tryptophan-Ag3 complexes: A model for photoabsorption enhancement in nanoparticle-biomolecule hybrid systems. Compagnon, Isabelle; Tabarin, Thibault; Antoine, Rodolphe; Broyer, Michel; Dugourd, Philippe; Mitrić, Roland; Petersen, Jens; Bonačić-Koutecký, Vlasta. In The Journal of Chemical Physics, 125(16). AIP Publishing, 2006.
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@article{Compagnon_2006, author = {Compagnon, Isabelle and Tabarin, Thibault and Antoine, Rodolphe and Broyer, Michel and Dugourd, Philippe and Mitrić, Roland and Petersen, Jens and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 10, number = 16, publisher = {AIP Publishing}, title = {Spectroscopy of isolated, mass-selected tryptophan-Ag3 complexes: A model for photoabsorption enhancement in nanoparticle-biomolecule hybrid systems}, volume = 125, year = 2006 }

%0 Journal Article %1 Compagnon_2006 %A Compagnon, Isabelle %A Tabarin, Thibault %A Antoine, Rodolphe %A Broyer, Michel %A Dugourd, Philippe %A Mitrić, Roland %A Petersen, Jens %A Bonačić-Koutecký, Vlasta %D 2006 %I AIP Publishing %J The Journal of Chemical Physics %N 16 %R 10.1063/1.2357947 %T Spectroscopy of isolated, mass-selected tryptophan-Ag3 complexes: A model for photoabsorption enhancement in nanoparticle-biomolecule hybrid systems %U http://dx.doi.org/10.1063/1.2357947 %V 125
The Gas‐Phase Chemistry of cis‐Diammineplatinum(II) Complexes: A Joint Experimental and Theoretical Study. Springer, Andreas; Bürgel, Christian; Böhrsch, Verena; Mitrić, Roland; Bonačić‐Koutecký, Vlasta; Linscheid, Michael W. In ChemPhysChem, 7(8), pp. 1779–1785. Wiley, 2006.
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@article{Springer_2006, author = {Springer, Andreas and Bürgel, Christian and Böhrsch, Verena and Mitrić, Roland and Bonačić‐Koutecký, Vlasta and Linscheid, Michael W.}, journal = {ChemPhysChem}, keywords = {mitric}, month = {08}, number = 8, pages = {1779–1785}, publisher = {Wiley}, title = {The Gas‐Phase Chemistry of cis‐Diammineplatinum(II) Complexes: A Joint Experimental and Theoretical Study}, volume = 7, year = 2006 }

%0 Journal Article %1 Springer_2006 %A Springer, Andreas %A Bürgel, Christian %A Böhrsch, Verena %A Mitrić, Roland %A Bonačić‐Koutecký, Vlasta %A Linscheid, Michael W. %D 2006 %I Wiley %J ChemPhysChem %N 8 %P 1779–1785 %R 10.1002/cphc.200600177 %T The Gas‐Phase Chemistry of cis‐Diammineplatinum(II) Complexes: A Joint Experimental and Theoretical Study %U http://dx.doi.org/10.1002/cphc.200600177 %V 7
Ab initiononadiabatic dynamics study of ultrafast radiationless decay over conical intersections illustrated on the Na3F cluster. Mitrić, Roland; Bonačić-Koutecký, Vlasta; Pittner, Jiří; Lischka, Hans. In The Journal of Chemical Physics, 125(2). AIP Publishing, 2006.
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@article{Mitri__2006, author = {Mitrić, Roland and Bonačić-Koutecký, Vlasta and Pittner, Jiří and Lischka, Hans}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {07}, number = 2, publisher = {AIP Publishing}, title = {Ab initiononadiabatic dynamics study of ultrafast radiationless decay over conical intersections illustrated on the Na3F cluster}, volume = 125, year = 2006 }

%0 Journal Article %1 Mitri__2006 %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Pittner, Jiří %A Lischka, Hans %D 2006 %I AIP Publishing %J The Journal of Chemical Physics %N 2 %R 10.1063/1.2209233 %T Ab initiononadiabatic dynamics study of ultrafast radiationless decay over conical intersections illustrated on the Na3F cluster %U http://dx.doi.org/10.1063/1.2209233 %V 125
Ultrafast dynamics in atomic clusters: Analysis and control. Bonačić-Koutecký, Vlasta; Mitrić, Roland; Werner, Ute; Wöste, Ludger; Berry, R. Stephen. In Proceedings of the National Academy of Sciences, 103(28), pp. 10594–10599. 2006.
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@article{doi:10.1073/pnas.0600151103, abstract = {We present a study of dynamics and ultrafast observables in the frame of pump–probe negative-to-neutral-to-positive ion (NeNePo) spectroscopy illustrated by the examples of bimetallic trimers Ag2Au−/Ag2Au/Ag2Au+ and silver oxides Ag3O2−/Ag3O2/Ag3O2+ in the context of cluster reactivity. First principle multistate adiabatic dynamics allows us to determine time scales of different ultrafast processes and conditions under which these processes can be experimentally observed. Furthermore, we present a strategy for optimal pump–dump control in complex systems based on the ab initio Wigner distribution approach and apply it to tailor laser fields for selective control of the isomerization process in Na3F2. The shapes of pulses can be assigned to underlying processes, and therefore control can be used as a tool for analysis.}, author = {Bonačić-Koutecký, Vlasta and Mitrić, Roland and Werner, Ute and Wöste, Ludger and Berry, R. Stephen}, journal = {Proceedings of the National Academy of Sciences}, keywords = {mitric}, number = 28, pages = {10594-10599}, title = {Ultrafast dynamics in atomic clusters: Analysis and control}, volume = 103, year = 2006 }

%0 Journal Article %1 doi:10.1073/pnas.0600151103 %A Bonačić-Koutecký, Vlasta %A Mitrić, Roland %A Werner, Ute %A Wöste, Ludger %A Berry, R. Stephen %D 2006 %J Proceedings of the National Academy of Sciences %N 28 %P 10594-10599 %R 10.1073/pnas.0600151103 %T Ultrafast dynamics in atomic clusters: Analysis and control %U https://www.pnas.org/doi/abs/10.1073/pnas.0600151103 %V 103 %X We present a study of dynamics and ultrafast observables in the frame of pump–probe negative-to-neutral-to-positive ion (NeNePo) spectroscopy illustrated by the examples of bimetallic trimers Ag2Au−/Ag2Au/Ag2Au+ and silver oxides Ag3O2−/Ag3O2/Ag3O2+ in the context of cluster reactivity. First principle multistate adiabatic dynamics allows us to determine time scales of different ultrafast processes and conditions under which these processes can be experimentally observed. Furthermore, we present a strategy for optimal pump–dump control in complex systems based on the ab initio Wigner distribution approach and apply it to tailor laser fields for selective control of the isomerization process in Na3F2. The shapes of pulses can be assigned to underlying processes, and therefore control can be used as a tool for analysis.

2005[ to top ]

Tailoring the chemical reactivity and optical properties of clustersby size, structures and lasers. Bonačić-Koutecký, V.; Mitrić, R.; Bürgel, C.; Noack, H.; Hartmann, M.; Pittner, J. In The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, 34(1), pp. 113–118. 2005.
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@article{bonacickoutecky2005tailoring, abstract = {We present results of theoretical investigations in three areas. I. Reactivity of anionic noble metal oxide clusters (Ag, Au) relevant for catalyst design: It will be shown that the cooperative effects are neededto activate clusters in order to invoke strongly size selective reactions with O2 and CO. These results obtained with DFT method elucidated fully experimental findings.II. Stationary optical properties of silver clusters: ab initio results on absorption spectra of small silver clusters and on geometric relaxation of their excited states leading to the observed fluorescence are presented and compared with experimental data. III. Real-time investigation of ultrafast processes and their control by tailored laser fields: nonstoichiometric NanFn-1 clusters are suitable prototypes to study dynamics in excited electronic states. For this purpose we use our combination of the Wigner distribution method and MD “on the fly” allowing to treat all degrees of freedom. Analysis of simulated pump-probe signals will be shown for Na2F for which experimental data are available. Pump-dump control of the photoisomerization in Na3F2 avoiding conical intersection will be presented using our new strategy for obtaining tailored laser fields based on the intermediate target in excited state which (if available) guarantees the controllability in the complex systems.}, author = {Bonačić-Koutecký, V. and Mitrić, R. and Bürgel, C. and Noack, H. and Hartmann, M. and Pittner, J.}, journal = {The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics}, keywords = {mitric}, number = 1, pages = {113–118}, title = {Tailoring the chemical reactivity and optical properties of clustersby size, structures and lasers}, volume = 34, year = 2005 }

%0 Journal Article %1 bonacickoutecky2005tailoring %A Bonačić-Koutecký, V. %A Mitrić, R. %A Bürgel, C. %A Noack, H. %A Hartmann, M. %A Pittner, J. %D 2005 %J The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics %N 1 %P 113--118 %R 10.1140/epjd/e2005-00098-4 %T Tailoring the chemical reactivity and optical properties of clustersby size, structures and lasers %U https://doi.org/10.1140/epjd/e2005-00098-4 %V 34 %X We present results of theoretical investigations in three areas. I. Reactivity of anionic noble metal oxide clusters (Ag, Au) relevant for catalyst design: It will be shown that the cooperative effects are neededto activate clusters in order to invoke strongly size selective reactions with O2 and CO. These results obtained with DFT method elucidated fully experimental findings.II. Stationary optical properties of silver clusters: ab initio results on absorption spectra of small silver clusters and on geometric relaxation of their excited states leading to the observed fluorescence are presented and compared with experimental data. III. Real-time investigation of ultrafast processes and their control by tailored laser fields: nonstoichiometric NanFn-1 clusters are suitable prototypes to study dynamics in excited electronic states. For this purpose we use our combination of the Wigner distribution method and MD “on the fly” allowing to treat all degrees of freedom. Analysis of simulated pump-probe signals will be shown for Na2F for which experimental data are available. Pump-dump control of the photoisomerization in Na3F2 avoiding conical intersection will be presented using our new strategy for obtaining tailored laser fields based on the intermediate target in excited state which (if available) guarantees the controllability in the complex systems.
Analysis and Control of Ultrafast Dynamics in Clusters: Theory and Experiment. Bonačić-Koutecký, Vlasta; Mitrić, Roland; Bernhardt, Thorsten M.; Wöste, Ludger; Jortner, Joshua. In Adventures in Chemical Physics, pp. 179–246. John Wiley & Sons, Ltd, 2005.
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@inbook{doi:https://doi.org/10.1002/0471759309.ch5, abstract = {Summary This chapter contains sections titled: Introduction Dynamics of Ultrafast Processes Control of Ultrafast Processes Perspectives Acknowledgments References}, author = {Bonačić-Koutecký, Vlasta and Mitrić, Roland and Bernhardt, Thorsten M. and Wöste, Ludger and Jortner, Joshua}, booktitle = {Adventures in Chemical Physics}, chapter = 5, keywords = {mitric}, pages = {179-246}, publisher = {John Wiley & Sons, Ltd}, title = {Analysis and Control of Ultrafast Dynamics in Clusters: Theory and Experiment}, year = 2005 }

%0 Book Section %1 doi:https://doi.org/10.1002/0471759309.ch5 %A Bonačić-Koutecký, Vlasta %A Mitrić, Roland %A Bernhardt, Thorsten M. %A Wöste, Ludger %A Jortner, Joshua %B Adventures in Chemical Physics %D 2005 %I John Wiley & Sons, Ltd %P 179-246 %R https://doi.org/10.1002/0471759309.ch5 %T Analysis and Control of Ultrafast Dynamics in Clusters: Theory and Experiment %U https://onlinelibrary.wiley.com/doi/abs/10.1002/0471759309.ch5 %X Summary This chapter contains sections titled: Introduction Dynamics of Ultrafast Processes Control of Ultrafast Processes Perspectives Acknowledgments References %& 5 %@ 9780471759300
Femtosecond Time‐Resolved Geometry Relaxation and Ultrafast Intramolecular Energy Redistribution in Ag2Au. Bernhardt, Thorsten M.; Hagen, Jan; Socaciu, Liana D.; Mitrić, Roland; Heidenreich, Andreas; Le Roux, Jérôme; Popolan, Denisia; Vaida, Mihai; Wöste, Ludger; Bonačić‐Koutecký, Vlasta; Jortner, Joshua. In ChemPhysChem, 6(2), pp. 243–253. Wiley, 2005.
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@article{Bernhardt_2005, author = {Bernhardt, Thorsten M. and Hagen, Jan and Socaciu, Liana D. and Mitrić, Roland and Heidenreich, Andreas and Le Roux, Jérôme and Popolan, Denisia and Vaida, Mihai and Wöste, Ludger and Bonačić‐Koutecký, Vlasta and Jortner, Joshua}, journal = {ChemPhysChem}, keywords = {mitric}, month = {02}, number = 2, pages = {243–253}, publisher = {Wiley}, title = {Femtosecond Time‐Resolved Geometry Relaxation and Ultrafast Intramolecular Energy Redistribution in Ag2Au}, volume = 6, year = 2005 }

%0 Journal Article %1 Bernhardt_2005 %A Bernhardt, Thorsten M. %A Hagen, Jan %A Socaciu, Liana D. %A Mitrić, Roland %A Heidenreich, Andreas %A Le Roux, Jérôme %A Popolan, Denisia %A Vaida, Mihai %A Wöste, Ludger %A Bonačić‐Koutecký, Vlasta %A Jortner, Joshua %D 2005 %I Wiley %J ChemPhysChem %N 2 %P 243–253 %R 10.1002/cphc.200400454 %T Femtosecond Time‐Resolved Geometry Relaxation and Ultrafast Intramolecular Energy Redistribution in Ag2Au %U http://dx.doi.org/10.1002/cphc.200400454 %V 6

2004[ to top ]

Ultrafast excited state dynamics of the Na3F cluster: Quantum wave packet and classical trajectory calculations compared to experimental results. Heitz, M.-C.; Durand, G.; Spiegelman, F.; Meier, C.; Mitrić, R.; Bonac̆ić-Koutecký V. In The Journal of Chemical Physics, 121(20), pp. 9906–9916. AIP Publishing, 2004.
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@article{Heitz_2004, author = {Heitz, M.-C. and Durand, G. and Spiegelman, F. and Meier, C. and Mitrić, R. and Bonac̆ić-Koutecký, V.}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 11, number = 20, pages = {9906–9916}, publisher = {AIP Publishing}, title = {Ultrafast excited state dynamics of the Na3F cluster: Quantum wave packet and classical trajectory calculations compared to experimental results}, volume = 121, year = 2004 }

%0 Journal Article %1 Heitz_2004 %A Heitz, M.-C. %A Durand, G. %A Spiegelman, F. %A Meier, C. %A Mitrić, R. %A Bonac̆ić-Koutecký, V. %D 2004 %I AIP Publishing %J The Journal of Chemical Physics %N 20 %P 9906–9916 %R 10.1063/1.1802451 %T Ultrafast excited state dynamics of the Na3F cluster: Quantum wave packet and classical trajectory calculations compared to experimental results %U http://dx.doi.org/10.1063/1.1802451 %V 121
Isomer-specific spectroscopy of metal clusters trapped in a matrix: $${\mathrm{Ag}}_{9}$$. Sieber, Christoph; Buttet, Jean; Harbich, Wolfgang; Félix, Christian; Mitriifmmode \acute{c}else \’c}}\fi{}, Roland; Bonaifmmode \check{c}else \vc}\fi{}iifmmode \acute{c}else \’c}}\fi{} Kouteck’y}, Vlasta. In Phys. Rev. A, 70(4), p. 041201. American Physical Society, 2004.
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@article{PhysRevA.70.041201, author = {Sieber, Christoph and Buttet, Jean and Harbich, Wolfgang and F\'elix, Christian and Mitri\ifmmode \acute{c}\else \'{c}\fi{}, Roland and Bona\ifmmode \check{c}\else \v{c}\fi{}i\ifmmode \acute{c}\else \'{c}\fi{} Kouteck\'y, Vlasta}, journal = {Phys. Rev. A}, keywords = {mitric}, month = 10, number = 4, pages = {041201}, publisher = {American Physical Society}, title = {Isomer-specific spectroscopy of metal clusters trapped in a matrix: ${\mathrm{Ag}}_{9}$}, volume = 70, year = 2004 }

%0 Journal Article %1 PhysRevA.70.041201 %A Sieber, Christoph %A Buttet, Jean %A Harbich, Wolfgang %A Félix, Christian %A Mitriifmmode \acute{c}else \'c}}\fi{}, Roland %A Bonaifmmode \check{c}else \vc}\fi{}iifmmode \acute{c}else \'c}}\fi{} Kouteck'y}, Vlasta %D 2004 %I American Physical Society %J Phys. Rev. A %N 4 %P 041201 %R 10.1103/PhysRevA.70.041201 %T Isomer-specific spectroscopy of metal clusters trapped in a matrix: $${\mathrm{Ag}}_{9}$$ %U https://link.aps.org/doi/10.1103/PhysRevA.70.041201 %V 70
Optimal Control of Ionization Processes in NaK: Comparison between Theory and Experiment. Schäfer-Bung, Boris; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Bartelt, Andreas; Lupulescu, Cosmin; Lindinger, Albrecht; Vajda, Štefan; Weber, Stefan M.; Wöste, Ludger. In The Journal of Physical Chemistry A, 108(19), pp. 4175–4179. American Chemical Society (ACS), 2004.
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@article{Sch_fer_Bung_2004, author = {Schäfer-Bung, Boris and Mitrić, Roland and Bonačić-Koutecký, Vlasta and Bartelt, Andreas and Lupulescu, Cosmin and Lindinger, Albrecht and Vajda, Štefan and Weber, Stefan M. and Wöste, Ludger}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {04}, number = 19, pages = {4175–4179}, publisher = {American Chemical Society (ACS)}, title = {Optimal Control of Ionization Processes in NaK: Comparison between Theory and Experiment}, volume = 108, year = 2004 }

%0 Journal Article %1 Sch_fer_Bung_2004 %A Schäfer-Bung, Boris %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %A Bartelt, Andreas %A Lupulescu, Cosmin %A Lindinger, Albrecht %A Vajda, Štefan %A Weber, Stefan M. %A Wöste, Ludger %D 2004 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 19 %P 4175–4179 %R 10.1021/jp049153p %T Optimal Control of Ionization Processes in NaK: Comparison between Theory and Experiment %U http://dx.doi.org/10.1021/jp049153p %V 108
Reactivity of Atomic Gold Anions toward Oxygen and the Oxidation of CO: Experiment and Theory. Kimble, Michele L.; Castleman, A. Welford; Mitrić, Roland; Bürgel, Christian; Bonačić-Koutecký, Vlasta. In J. Am. Chem. Soc., 126(8), pp. 2526–2535. American Chemical Society, 2004.
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@article{kimble2004reactivity, author = {Kimble, Michele L. and Castleman, A. Welford and Mitrić, Roland and Bürgel, Christian and Bonačić-Koutecký, Vlasta}, booktitle = {Journal of the American Chemical Society}, journal = {J. Am. Chem. Soc.}, keywords = {mitric}, month = {03}, number = 8, pages = {2526–2535}, publisher = {American Chemical Society}, title = {Reactivity of Atomic Gold Anions toward Oxygen and the Oxidation of CO: Experiment and Theory}, volume = 126, year = 2004 }

%0 Journal Article %1 kimble2004reactivity %A Kimble, Michele L. %A Castleman, A. Welford %A Mitrić, Roland %A Bürgel, Christian %A Bonačić-Koutecký, Vlasta %B Journal of the American Chemical Society %D 2004 %I American Chemical Society %J J. Am. Chem. Soc. %N 8 %P 2526--2535 %R 10.1021/ja030544b %T Reactivity of Atomic Gold Anions toward Oxygen and the Oxidation of CO: Experiment and Theory %U https://doi.org/10.1021/ja030544b %V 126
Cooperative Effects in the Activation of Molecular Oxygen by Anionic Silver Clusters. Hagen, Jan; Socaciu, Liana D.; Le Roux, Jérôme; Popolan, Denisia; Bernhardt, Thorsten M.; Wöste, Ludger; Mitrić, Roland; Noack, Holger; Bonačić-Koutecký, Vlasta. In Journal of the American Chemical Society, 126(11), pp. 3442–3443. American Chemical Society (ACS), 2004.
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@article{Hagen_2004, author = {Hagen, Jan and Socaciu, Liana D. and Le Roux, Jérôme and Popolan, Denisia and Bernhardt, Thorsten M. and Wöste, Ludger and Mitrić, Roland and Noack, Holger and Bonačić-Koutecký, Vlasta}, journal = {Journal of the American Chemical Society}, keywords = {mitric}, month = {02}, number = 11, pages = {3442–3443}, publisher = {American Chemical Society (ACS)}, title = {Cooperative Effects in the Activation of Molecular Oxygen by Anionic Silver Clusters}, volume = 126, year = 2004 }

%0 Journal Article %1 Hagen_2004 %A Hagen, Jan %A Socaciu, Liana D. %A Le Roux, Jérôme %A Popolan, Denisia %A Bernhardt, Thorsten M. %A Wöste, Ludger %A Mitrić, Roland %A Noack, Holger %A Bonačić-Koutecký, Vlasta %D 2004 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 11 %P 3442–3443 %R 10.1021/ja038948r %T Cooperative Effects in the Activation of Molecular Oxygen by Anionic Silver Clusters %U http://dx.doi.org/10.1021/ja038948r %V 126
Different approaches for the calculation of electronic excited states of nonstoichiometric alkali halide clusters: The example of Na3F. Durand, G.; Heitz, M.-C.; Spiegelman, F.; Meier, C.; Mitrić, R.; Bonačić-Koutecký, V.; Pittner, J. In The Journal of Chemical Physics, 121(20), pp. 9898–9905. AIP Publishing, 2004.
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@article{Durand_2004, author = {Durand, G. and Heitz, M.-C. and Spiegelman, F. and Meier, C. and Mitrić, R. and Bonačić-Koutecký, V. and Pittner, J.}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 11, number = 20, pages = {9898–9905}, publisher = {AIP Publishing}, title = {Different approaches for the calculation of electronic excited states of nonstoichiometric alkali halide clusters: The example of Na3F}, volume = 121, year = 2004 }

%0 Journal Article %1 Durand_2004 %A Durand, G. %A Heitz, M.-C. %A Spiegelman, F. %A Meier, C. %A Mitrić, R. %A Bonačić-Koutecký, V. %A Pittner, J. %D 2004 %I AIP Publishing %J The Journal of Chemical Physics %N 20 %P 9898–9905 %R 10.1063/1.1802432 %T Different approaches for the calculation of electronic excited states of nonstoichiometric alkali halide clusters: The example of Na3F %U http://dx.doi.org/10.1063/1.1802432 %V 121

2003[ to top ]

V₂O₅⁺ reaction with C₂H₄: Theoretical considerations of experimental findings.. Justes, D. R.; Castleman, A. W.; Mitrić, R.; Bonačić-Koutecký, V. In The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, 24(1), pp. 331–334. 2003.
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@article{justes2003reaction, abstract = {Density functional calculations have been performed for the $${\rm{V}}_2 {\rm{O}}_5^ + $$ reactions towards ethylene considering atomic and molecularoxygen loss, oxygen transfer and association reactions. Theoxygen transfer channel to ethylene is energetically favourablein contrast to the oxygen loss.}, author = {Justes, D. R. and Castleman, A. W. and Mitrić, R. and Bonačić-Koutecký, V.}, journal = {The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics}, keywords = {mitric}, number = 1, pages = {331–334}, title = {V2O5+ reaction with C2H4: Theoretical considerations of experimental findings.}, volume = 24, year = 2003 }

%0 Journal Article %1 justes2003reaction %A Justes, D. R. %A Castleman, A. W. %A Mitrić, R. %A Bonačić-Koutecký, V. %D 2003 %J The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics %N 1 %P 331--334 %R 10.1140/epjd/e2003-00123-8 %T V2O5+ reaction with C2H4: Theoretical considerations of experimental findings. %U https://doi.org/10.1140/epjd/e2003-00123-8 %V 24 %X Density functional calculations have been performed for the $$$$\rm{V}}_2 \rm{O}}_5^ + $$$$ reactions towards ethylene considering atomic and molecularoxygen loss, oxygen transfer and association reactions. Theoxygen transfer channel to ethylene is energetically favourablein contrast to the oxygen loss.
Structural properties and reactivityof bimetallic silver-gold clusters. Mitrić, R.; Bürgel, C.; Burda, J.; Bonačić-Koutecký, V.; Fantucci, P. In The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, 24(1), pp. 41–44. 2003.
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@article{mitric2003structural, abstract = {Bimetallic silver-gold clusters are well suited to studychanges in metallic versus“ionic” properties involving charge transfer as a function ofthe size and the composition. We present structures, ionizationpotentials (IP) and vertical detachment energies (VDE) forneutral and charged bimetallicAunAgm (2≤(n +m)≤5) clusters obtained fromdensity functional level of theory. In the stable structures ofthese clusters Au atoms assume positions which favor chargetransfer from Ag atoms. In clusters with equal numbers of heteroatoms (n =m = 1- 4) heteronuclearbonding is preferred to homonuclear bonding, giving rise tolarge values of ionization potentials. For larger clusters(n=m=5, 10) stable structures do not favorneither hetero bonding nor segregation into the singlecomponents, although they exhibit more metallic than ionicfeatures. This remains valid also forAu8Ag12 clustercharacterized by strong charge transfer to gold subunit. Theinfluence of doping of pure gold clusters with silver atoms onVDE and IP values is discussed in context of their reactivitytowards O2 and CO molecules. As astarting point we consider reactivity towards CO andO2 molecules on the example ofAgAu- dimer. The results show thatthe catalytic cycle can be fullfilled.}, author = {Mitrić, R. and Bürgel, C. and Burda, J. and Bonačić-Koutecký, V. and Fantucci, P.}, journal = {The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics}, keywords = {mitric}, number = 1, pages = {41–44}, title = {Structural properties and reactivityof bimetallic silver-gold clusters}, volume = 24, year = 2003 }

%0 Journal Article %1 mitric2003structural %A Mitrić, R. %A Bürgel, C. %A Burda, J. %A Bonačić-Koutecký, V. %A Fantucci, P. %D 2003 %J The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics %N 1 %P 41--44 %R 10.1140/epjd/e2003-00124-7 %T Structural properties and reactivityof bimetallic silver-gold clusters %U https://doi.org/10.1140/epjd/e2003-00124-7 %V 24 %X Bimetallic silver-gold clusters are well suited to studychanges in metallic versus“ionic” properties involving charge transfer as a function ofthe size and the composition. We present structures, ionizationpotentials (IP) and vertical detachment energies (VDE) forneutral and charged bimetallicAunAgm (2≤(n +m)≤5) clusters obtained fromdensity functional level of theory. In the stable structures ofthese clusters Au atoms assume positions which favor chargetransfer from Ag atoms. In clusters with equal numbers of heteroatoms (n =m = 1- 4) heteronuclearbonding is preferred to homonuclear bonding, giving rise tolarge values of ionization potentials. For larger clusters(n=m=5, 10) stable structures do not favorneither hetero bonding nor segregation into the singlecomponents, although they exhibit more metallic than ionicfeatures. This remains valid also forAu8Ag12 clustercharacterized by strong charge transfer to gold subunit. Theinfluence of doping of pure gold clusters with silver atoms onVDE and IP values is discussed in context of their reactivitytowards O2 and CO molecules. As astarting point we consider reactivity towards CO andO2 molecules on the example ofAgAu- dimer. The results show thatthe catalytic cycle can be fullfilled.
New strategy for optimal control offemtosecond pump-dump processes applicable to systems of moderate complexity. Mitrić, R.; Hartmann, M.; Pittner, J.; Bonačić-Koutecký, V. In The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, 24(1), pp. 177–180. 2003.
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@article{mitric2003strategy, abstract = {New pump-dump optimal control strategy applicable to thesystems of moderate complexity has been developed which allowsto drive the system to the desired objective in the ground statevia electronically excitedstate. The strategy is based on the concept of the intermediatetarget in the excited state whose role is to select appropriateFranck-Condon window at a given time delay between pump and dumppulses in order to reach optimally the objective. The conceptwas applied on the isomerization process inNa3F2 employingour ab initio Wignerdistribution approach. The pump and dump pulses have been foundwhich suppress the radiationless transition through the conicalintersection and drive the system via electronically excited state to thesecond isomer in the ground state with the maximal yield.}, author = {Mitrić, R. and Hartmann, M. and Pittner, J. and Bonačić-Koutecký, V.}, journal = {The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics}, keywords = {mitric}, number = 1, pages = {177–180}, title = {New strategy for optimal control offemtosecond pump-dump processes applicable to systems of moderate complexity}, volume = 24, year = 2003 }

%0 Journal Article %1 mitric2003strategy %A Mitrić, R. %A Hartmann, M. %A Pittner, J. %A Bonačić-Koutecký, V. %D 2003 %J The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics %N 1 %P 177--180 %R 10.1140/epjd/e2003-00122-9 %T New strategy for optimal control offemtosecond pump-dump processes applicable to systems of moderate complexity %U https://doi.org/10.1140/epjd/e2003-00122-9 %V 24 %X New pump-dump optimal control strategy applicable to thesystems of moderate complexity has been developed which allowsto drive the system to the desired objective in the ground statevia electronically excitedstate. The strategy is based on the concept of the intermediatetarget in the excited state whose role is to select appropriateFranck-Condon window at a given time delay between pump and dumppulses in order to reach optimally the objective. The conceptwas applied on the isomerization process inNa3F2 employingour ab initio Wignerdistribution approach. The pump and dump pulses have been foundwhich suppress the radiationless transition through the conicalintersection and drive the system via electronically excited state to thesecond isomer in the ground state with the maximal yield.
Kinetics and equilibrium of smallmetallic clusters: Ab initio confinement molecular dynamicsstudy of 4. Chekmarev, S. F.; Mitrić, R.; Bonacić-Koutecký, V. In The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, 24(1), pp. 45–48. 2003.
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@article{chekmarev2003kinetics, abstract = {The ab initio moleculardynamics (AIMD) [1] is combined with the heuristic, successiveconfinement method of surveying a potential energy surface (PES)[2], thereby offering a framework for the simulation study ofkinetics and equilibrium properties of metallic clusters. Thisapproach is applied to the study of Au4,a cluster possessing a simple but specific PES, which consistsof very shallow and deep basins and due to this presents achallenge to the conventional AIMD methods. Among other things,the probabilities of the transitions between isomers have beenfound, and on this basis, both the time-dependent andequilibrium populations of the isomers have been calculated forthe conditions typical of the NeNePo experiments [3] in thefemtosecond pump-probe spectroscopy.}, author = {Chekmarev, S. F. and Mitrić, R. and Bonacić-Koutecký, V.}, journal = {The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics}, keywords = {mitric}, number = 1, pages = {45–48}, title = {Kinetics and equilibrium of smallmetallic clusters: Ab initio confinement molecular dynamicsstudy of 4}, volume = 24, year = 2003 }

%0 Journal Article %1 chekmarev2003kinetics %A Chekmarev, S. F. %A Mitrić, R. %A Bonacić-Koutecký, V. %D 2003 %J The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics %N 1 %P 45--48 %R 10.1140/epjd/e2003-00153-2 %T Kinetics and equilibrium of smallmetallic clusters: Ab initio confinement molecular dynamicsstudy of 4 %U https://doi.org/10.1140/epjd/e2003-00153-2 %V 24 %X The ab initio moleculardynamics (AIMD) [1] is combined with the heuristic, successiveconfinement method of surveying a potential energy surface (PES)[2], thereby offering a framework for the simulation study ofkinetics and equilibrium properties of metallic clusters. Thisapproach is applied to the study of Au4,a cluster possessing a simple but specific PES, which consistsof very shallow and deep basins and due to this presents achallenge to the conventional AIMD methods. Among other things,the probabilities of the transitions between isomers have beenfound, and on this basis, both the time-dependent andequilibrium populations of the isomers have been calculated forthe conditions typical of the NeNePo experiments [3] in thefemtosecond pump-probe spectroscopy.
Oxygen Adsorption on Hydrated Gold Cluster Anions: Experiment and Theory. Wallace, William T.; Wyrwas, Richard B.; Whetten, Robert L.; Mitrić, Roland; Bonačić-Koutecký, Vlasta. In Journal of the American Chemical Society, 125(27), pp. 8408–8414. American Chemical Society (ACS), 2003.
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@article{Wallace_2003, author = {Wallace, William T. and Wyrwas, Richard B. and Whetten, Robert L. and Mitrić, Roland and Bonačić-Koutecký, Vlasta}, journal = {Journal of the American Chemical Society}, keywords = {mitric}, month = {06}, number = 27, pages = {8408–8414}, publisher = {American Chemical Society (ACS)}, title = {Oxygen Adsorption on Hydrated Gold Cluster Anions: Experiment and Theory}, volume = 125, year = 2003 }

%0 Journal Article %1 Wallace_2003 %A Wallace, William T. %A Wyrwas, Richard B. %A Whetten, Robert L. %A Mitrić, Roland %A Bonačić-Koutecký, Vlasta %D 2003 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 27 %P 8408–8414 %R 10.1021/ja034905z %T Oxygen Adsorption on Hydrated Gold Cluster Anions: Experiment and Theory %U http://dx.doi.org/10.1021/ja034905z %V 125
Theoretical and Experimental Consideration of the Reactions between VxOy+ and Ethylene. Justes, Dina R.; Mitrić, Roland; Moore, Nelly A.; Bonačić-Koutecký, Vlasta; Castleman, A. Welford. In Journal of the American Chemical Society, 125(20), pp. 6289–6299. American Chemical Society (ACS), 2003.
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@article{Justes_2003, author = {Justes, Dina R. and Mitrić, Roland and Moore, Nelly A. and Bonačić-Koutecký, Vlasta and Castleman, A. Welford}, journal = {Journal of the American Chemical Society}, keywords = {mitric}, month = {04}, number = 20, pages = {6289–6299}, publisher = {American Chemical Society (ACS)}, title = {Theoretical and Experimental Consideration of the Reactions between VxOy+ and Ethylene}, volume = 125, year = 2003 }

%0 Journal Article %1 Justes_2003 %A Justes, Dina R. %A Mitrić, Roland %A Moore, Nelly A. %A Bonačić-Koutecký, Vlasta %A Castleman, A. Welford %D 2003 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 20 %P 6289–6299 %R 10.1021/ja021349k %T Theoretical and Experimental Consideration of the Reactions between VxOy+ and Ethylene %U http://dx.doi.org/10.1021/ja021349k %V 125
Theoretical approach for simulation of femtosecond spectra: New strategies for optimal control of complex systems. Bonac̆ić‐Koutecký V.; Mitrić, R.; Hartmann, M.; Pittner, J. In International Journal of Quantum Chemistry, 99(4), pp. 408–420. Wiley, 2003.
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@article{Bonac_i_Kouteck__2003, author = {Bonac̆ić‐Koutecký, V. and Mitrić, R. and Hartmann, M. and Pittner, J.}, journal = {International Journal of Quantum Chemistry}, keywords = {mitric}, month = 12, number = 4, pages = {408–420}, publisher = {Wiley}, title = {Theoretical approach for simulation of femtosecond spectra: New strategies for optimal control of complex systems}, volume = 99, year = 2003 }

%0 Journal Article %1 Bonac_i_Kouteck__2003 %A Bonac̆ić‐Koutecký, V. %A Mitrić, R. %A Hartmann, M. %A Pittner, J. %D 2003 %I Wiley %J International Journal of Quantum Chemistry %N 4 %P 408–420 %R 10.1002/qua.10845 %T Theoretical approach for simulation of femtosecond spectra: New strategies for optimal control of complex systems %U http://dx.doi.org/10.1002/qua.10845 %V 99
Vibrational spectra and DFT calculations of PPV-oligomers. Hrenar, T; Mitrić, R; Meić, Z; Meier, H; Stalmach, U. In Journal of Molecular Structure, 661–662, pp. 33–40. Elsevier BV, 2003.
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@article{Hrenar_2003, author = {Hrenar, T and Mitrić, R and Meić, Z and Meier, H and Stalmach, U}, journal = {Journal of Molecular Structure}, keywords = {mitric}, month = 12, pages = {33–40}, publisher = {Elsevier BV}, title = {Vibrational spectra and DFT calculations of PPV-oligomers}, volume = {661–662}, year = 2003 }

%0 Journal Article %1 Hrenar_2003 %A Hrenar, T %A Mitrić, R %A Meić, Z %A Meier, H %A Stalmach, U %D 2003 %I Elsevier BV %J Journal of Molecular Structure %P 33–40 %R 10.1016/s0022-2860(03)00526-x %T Vibrational spectra and DFT calculations of PPV-oligomers %U http://dx.doi.org/10.1016/S0022-2860(03)00526-X %V 661–662
The Structures of Vanadium Oxide Cluster−Ethene Complexes. A Combined IR Multiple Photon Dissociation Spectroscopy and DFT Calculation Study. Fielicke, André; Mitrić, Roland; Meijer, Gerard; Bonačić-Koutecký, Vlasta; von Helden, Gert. In Journal of the American Chemical Society, 125(51), pp. 15716–15717. American Chemical Society (ACS), 2003.
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@article{Fielicke_2003, author = {Fielicke, André and Mitrić, Roland and Meijer, Gerard and Bonačić-Koutecký, Vlasta and von Helden, Gert}, journal = {Journal of the American Chemical Society}, keywords = {mitric}, month = 12, number = 51, pages = {15716–15717}, publisher = {American Chemical Society (ACS)}, title = {The Structures of Vanadium Oxide Cluster−Ethene Complexes. A Combined IR Multiple Photon Dissociation Spectroscopy and DFT Calculation Study}, volume = 125, year = 2003 }

%0 Journal Article %1 Fielicke_2003 %A Fielicke, André %A Mitrić, Roland %A Meijer, Gerard %A Bonačić-Koutecký, Vlasta %A von Helden, Gert %D 2003 %I American Chemical Society (ACS) %J Journal of the American Chemical Society %N 51 %P 15716–15717 %R 10.1021/ja036264d %T The Structures of Vanadium Oxide Cluster−Ethene Complexes. A Combined IR Multiple Photon Dissociation Spectroscopy and DFT Calculation Study %U http://dx.doi.org/10.1021/ja036264d %V 125

2002[ to top ]

New Strategy for Optimal Control of Femtosecond Pump−Dump Processes. Mitrić, Roland; Hartmann, Michael; Pittner, Jiří; Bonačić-Koutecký, Vlasta. In The Journal of Physical Chemistry A, 106(44), pp. 10477–10481. American Chemical Society (ACS), 2002.
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@article{Mitri__2002, author = {Mitrić, Roland and Hartmann, Michael and Pittner, Jiří and Bonačić-Koutecký, Vlasta}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = 10, number = 44, pages = {10477–10481}, publisher = {American Chemical Society (ACS)}, title = {New Strategy for Optimal Control of Femtosecond Pump−Dump Processes}, volume = 106, year = 2002 }

%0 Journal Article %1 Mitri__2002 %A Mitrić, Roland %A Hartmann, Michael %A Pittner, Jiří %A Bonačić-Koutecký, Vlasta %D 2002 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 44 %P 10477–10481 %R 10.1021/jp021754y %T New Strategy for Optimal Control of Femtosecond Pump−Dump Processes %U http://dx.doi.org/10.1021/jp021754y %V 106
Density functional study of structural and electronic properties of bimetallic silver–gold clusters: Comparison with pure gold and silver clusters. Bonačić-Koutecký, Vlasta; Burda, Jaroslav; Mitrić, Roland; Ge, Maofa; Zampella, Giuseppe; Fantucci, Piercarlo. In The Journal of Chemical Physics, 117(7), pp. 3120–3131. AIP Publishing, 2002.
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@article{Bona_i_Kouteck__2002, author = {Bonačić-Koutecký, Vlasta and Burda, Jaroslav and Mitrić, Roland and Ge, Maofa and Zampella, Giuseppe and Fantucci, Piercarlo}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = {08}, number = 7, pages = {3120–3131}, publisher = {AIP Publishing}, title = {Density functional study of structural and electronic properties of bimetallic silver–gold clusters: Comparison with pure gold and silver clusters}, volume = 117, year = 2002 }

%0 Journal Article %1 Bona_i_Kouteck__2002 %A Bonačić-Koutecký, Vlasta %A Burda, Jaroslav %A Mitrić, Roland %A Ge, Maofa %A Zampella, Giuseppe %A Fantucci, Piercarlo %D 2002 %I AIP Publishing %J The Journal of Chemical Physics %N 7 %P 3120–3131 %R 10.1063/1.1492800 %T Density functional study of structural and electronic properties of bimetallic silver–gold clusters: Comparison with pure gold and silver clusters %U http://dx.doi.org/10.1063/1.1492800 %V 117

2001[ to top ]

Ab initio study of the absorption spectra of Agn (n=5–8) clusters. Bonačić-Koutecky, Vlasta; Veyret, Vincent; Mitrić, Roland. In The Journal of Chemical Physics, 115(22), pp. 10450–10460. AIP Publishing, 2001.
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@article{Bona_i_Koutecky_2001, author = {Bonačić-Koutecky, Vlasta and Veyret, Vincent and Mitrić, Roland}, journal = {The Journal of Chemical Physics}, keywords = {mitric}, month = 12, number = 22, pages = {10450–10460}, publisher = {AIP Publishing}, title = {Ab initio study of the absorption spectra of Agn (n=5–8) clusters}, volume = 115, year = 2001 }

%0 Journal Article %1 Bona_i_Koutecky_2001 %A Bonačić-Koutecky, Vlasta %A Veyret, Vincent %A Mitrić, Roland %D 2001 %I AIP Publishing %J The Journal of Chemical Physics %N 22 %P 10450–10460 %R 10.1063/1.1415077 %T Ab initio study of the absorption spectra of Agn (n=5–8) clusters %U http://dx.doi.org/10.1063/1.1415077 %V 115
Theoretical investigation of the ultrafast NeNePo spectroscopy of Au4 and Ag4 Clusters. Hartmann, M.; Mitrić, R.; Stanca, B.; Bonačić-Koutecký, V. In The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, 16(1), pp. 151–155. 2001.
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@article{Hartmann2001, abstract = {Ultrafast ground state nuclear dynamics of Au4 and Ag4 is theoretically explored in the framework of negative ion - to neutral - to positive ion (NeNePo) pump-probe spectroscopy based on the ab initio Wigner distribution approach. This involves the preparation of a nonequilibrium neutral ensemble by pump induced photodetachment of a thermal anionic ground state distribution, gradient corrected DFT classical trajectory simulations ``on the fly'' on the neutral ground state, and detection of the relaxation process of the ensemble in the cationic ground state by a time-delayed probe pulse. In Au4, the initially prepared linear structure is close to a local minimum of the neutral state giving rise to characteristic vibrations in the signals for probe wavelength near the initial Franck-Condon transition. A timescale of ∼1 ps for the structural relaxation towards the stable rhombic D2h neutral isomer was determined by the increase of the signal for probe wavelength in vicinity of the vertical ionization energy of the rhombic structure. In contrast, the relaxation dynamics in Ag4 is characterized by normal mode vibrations since both the initially prepared anionic ground state and the neutral ground state have rhombic minimum geometries. Thus, time-resolved oscillations of pump-probe signals are fingerprints of structural behaviour which can be used experimentally for the identification of particular isomers in the framework of NeNePo spectroscopy.}, author = {Hartmann, M. and Mitrić, R. and Stanca, B. and Bonačić-Koutecký, V.}, journal = {The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics}, keywords = {mitric}, month = 10, number = 1, pages = {151–155}, title = {Theoretical investigation of the ultrafast NeNePo spectroscopy of Au4 and Ag4 Clusters}, volume = 16, year = 2001 }

%0 Journal Article %1 Hartmann2001 %A Hartmann, M. %A Mitrić, R. %A Stanca, B. %A Bonačić-Koutecký, V. %D 2001 %J The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics %N 1 %P 151--155 %R 10.1007/s100530170080 %T Theoretical investigation of the ultrafast NeNePo spectroscopy of Au4 and Ag4 Clusters %U https://doi.org/10.1007/s100530170080 %V 16 %X Ultrafast ground state nuclear dynamics of Au4 and Ag4 is theoretically explored in the framework of negative ion - to neutral - to positive ion (NeNePo) pump-probe spectroscopy based on the ab initio Wigner distribution approach. This involves the preparation of a nonequilibrium neutral ensemble by pump induced photodetachment of a thermal anionic ground state distribution, gradient corrected DFT classical trajectory simulations ``on the fly'' on the neutral ground state, and detection of the relaxation process of the ensemble in the cationic ground state by a time-delayed probe pulse. In Au4, the initially prepared linear structure is close to a local minimum of the neutral state giving rise to characteristic vibrations in the signals for probe wavelength near the initial Franck-Condon transition. A timescale of ∼1 ps for the structural relaxation towards the stable rhombic D2h neutral isomer was determined by the increase of the signal for probe wavelength in vicinity of the vertical ionization energy of the rhombic structure. In contrast, the relaxation dynamics in Ag4 is characterized by normal mode vibrations since both the initially prepared anionic ground state and the neutral ground state have rhombic minimum geometries. Thus, time-resolved oscillations of pump-probe signals are fingerprints of structural behaviour which can be used experimentally for the identification of particular isomers in the framework of NeNePo spectroscopy.
Ab Initio Adiabatic Dynamics Combined with Wigner Distribution Approach to Femtosecond Pump−Probe Negative Ion to Neutral to Positive Ion (NeNePo) Spectroscopy of Ag2Au, Ag4, and Au4 Clusters. Mitrić, R.; Hartmann, M.; Stanca, B.; Bonačić-Koutecký, V.; Fantucci, P. In The Journal of Physical Chemistry A, 105(39), pp. 8892–8905. American Chemical Society (ACS), 2001.
- [ BibTeX ]
- [ EndNote ]
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@article{Mitri__2001, author = {Mitrić, R. and Hartmann, M. and Stanca, B. and Bonačić-Koutecký, V. and Fantucci, P.}, journal = {The Journal of Physical Chemistry A}, keywords = {mitric}, month = {09}, number = 39, pages = {8892–8905}, publisher = {American Chemical Society (ACS)}, title = {Ab Initio Adiabatic Dynamics Combined with Wigner Distribution Approach to Femtosecond Pump−Probe Negative Ion to Neutral to Positive Ion (NeNePo) Spectroscopy of Ag2Au, Ag4, and Au4 Clusters}, volume = 105, year = 2001 }

%0 Journal Article %1 Mitri__2001 %A Mitrić, R. %A Hartmann, M. %A Stanca, B. %A Bonačić-Koutecký, V. %A Fantucci, P. %D 2001 %I American Chemical Society (ACS) %J The Journal of Physical Chemistry A %N 39 %P 8892–8905 %R 10.1021/jp011759f %T Ab Initio Adiabatic Dynamics Combined with Wigner Distribution Approach to Femtosecond Pump−Probe Negative Ion to Neutral to Positive Ion (NeNePo) Spectroscopy of Ag2Au, Ag4, and Au4 Clusters %U http://dx.doi.org/10.1021/jp011759f %V 105

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