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Arbeitsgruppe Engel

Publikationen

Publikationen des Arbeitskreises von Volker Engel

2024[ to top ]
  • 1.
    Schürger, P., Engel, V.: Differential Shannon Entropies and Mutual Information in a Curve Crossing System: Adiabatic and Diabatic Decompositions Journal of Chemical Theory and Computation. 20, 5012–5021 (2024).
2023[ to top ]
  • 1.
    Schürger, P., Engel, V.: Differential Shannon Entropies Characterizing Electron-Nuclear Dynamics and Correlation: Momentum-Space Versus Coordinate-Space Wave Packet Motion Entropy. 25, 970 (2023).
  • 1.
    Schürger, P., Engel, V.: On the relation between nodal structures in quantum wave functions and particle correlation AIP Advances. 13, (2023).
  • 1.
    Schürger, P., Engel, V.: Differential Shannon entropies and correlation measures for Born–Oppenheimer electron–nuclear dynamics: numerical results and their analytical interpretation Phys. Chem. Chem. Phys. 25, 28373–28381 (2023).
  • 1.
    Schürger, P., Engel, V.: Information Theoretical Approach to Coupled Electron-Nuclear Wave Packet Dynamics: Time-Dependent Differential Shannon Entropies The Journal of Physical Chemistry Letters. 14, 334–339 (2023).
2022[ to top ]
  • 1.
    Hauschildt, S.J., Wu, Z., Uersfeld, D., Schmid, P., Götz, C., Engel, V., Engels, B., Müllen, K., Basch{\’{e}}, T.: Excitation localization in a trimeric perylenediimide macrocycle: Synthesis, theory, and single molecule spectroscopy The Journal of Chemical Physics. 156, 044304 (2022).
  • 1.
    Schaupp, T., Engel, V.: Quantum flux densities for electronic-nuclear motion: exact versus Born-Oppenheimer dynamics Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 380, 25316–25326 (2022).
  • 1.
    Glaab, F., Süß, J., Engel, V.: Third-order pump-probe spectroscopy applied to molecular dimers: Characterization of relaxation dynamics and exciton--exciton annihilation Phys. Chem. Chem. Phys. 24, 25316–25326 (2022).
  • 1.
    Schaupp, T., Engel, V.: Correlated three-dimensional electron-nuclear motion: Adiabatic dynamics vs passage of conical intersections The Journal of Chemical Physics. 156, 074302 (2022).
  • 1.
    Schürger, P., Renziehausen, K., Schaupp, T., Barth, I., Engel, V.: Time-Dependent Expectation Values from Integral Equations for Quantum Flux and Probability Densities The Journal of Physical Chemistry A. 126, 8964–8975 (2022).
  • 1.
    Schürger, P., Schaupp, T., Kaiser, D., Engels, B., Engel, V.: Wave packet dynamics in an harmonic potential disturbed by disorder: Entropy, uncertainty, and vibrational revivals The Journal of Chemical Physics. 156, 054303 (2022).
  • 1.
    Ziems, K.M., Bruhnke, J., Engel, V., Gräfe, S.: Nuclear-Electron Correlation Effects and Their Photoelectron Imprint in Molecular XUV Ionisation Frontiers in Chemistry. 10, (2022).
2021[ to top ]
  • 1.
    Glaab, F., Lambert, C., Engel, V.: Optically Induced Charge Transfer in Organic Mixed-Valence Systems: Wave Packet Dynamics and Femtosecond Transient Spectroscopy The Journal of Physical Chemistry A. 125, 4114–4125 (2021).
  • 1.
    Schaupp, T., Renziehausen, K., Barth, I., Engel, V.: Time-dependent momentum expectation values from different quantum probability and flux densities The Journal of Chemical Physics. 154, 064307 (2021).
  • 1.
    Schmid, P., Fantuzzi, F., Klopf, J., Schröder, N.B., Dewhurst, R.D., Braunschweig, H., Engel, V., Engels, B.: Twisting versus Delocalization in CAAC- and NHC-Stabilized Boron-Based Biradicals: The Roles of Sterics and Electronics Chemistry – A European Journal. 27, 5160–5170 (2021).
2020[ to top ]
  • 1.
    Süß, J., Engel, V.: Exciton–exciton annihilation in a molecular trimer: Wave packet dynamics and 2D spectroscopy J. Chem. Phys. 153, 164310 (2020).
  • 1.
    Klein, P., Barthels, F., Johe, P., Wagner, A., Tenzer, S., Distler, U., Le, T.A., Schmid, P., Engel, V., Engels, B., Hellmich, U.A., Opatz, T., Schirmeister, T.: Naphthoquinones as Covalent Reversible Inhibitors of Cysteine Proteases{\textemdash}Studies on Inhibition Mechanism and Kinetics Molecules. 25, 2064 (2020).
  • 1.
    Saalfrank, C., Fantuzzi, F., Kupfer, T., Ritschel, B., Hammond, K., Krummenacher, I., Bertermann, R., Wirthensohn, R., Finze, M., Schmid, P., Engel, V., Engels, B., Braunschweig, H.: cAAC-Stabilized 9,10-diboraanthracenes—Acenes with Open-Shell Singlet Biradical Ground States Angewandte Chemie International Edition. 59, 19338–19343 (2020).
  • 1.
    Süß, J., Engel, V.: A wave packet picture of exciton–exciton annihilation: Molecular dimer dynamics J. Chem. Phys. 152, 174305 (2020).
  • 1.
    Schaupp, T., Engel, V.: Born–Oppenheimer and non-Born–Oppenheimer contributions to time-dependent electron momenta J. Chem. Phys. 152, 204310 (2020).
2019[ to top ]
  • 1.
    Schaupp, T., Engel, V.: On the calculation of time-dependent electron momenta within the Born-Oppenheimer approximation J. Chem. Phys. 150, 164110 (2019).
  • 1.
    Süß, J., Wehner, J., Dostál, J., Brixner, T., Engel, V.: Mapping of exciton–exciton annihilation in a molecular dimer via fifth-order femtosecond two-dimensional spectroscopy J. Chem. Phys. 150, 104304 (2019).
  • 1.
    Schaupp, T., Engel, V.: Electronic and nuclear flux dynamics at a conical intersection J. Chem. Phys. 151, 084309 (2019).
  • 1.
    Glaab, F., Wehner, J.G., Lambert, C., Engel, V.: Optically Induced Electron Transfer in Mixed-Valence States: A Model Study on Electronic Transitions, Relaxation Dynamics, and Transient Absorption Spectroscopy J. Phys. Chem. A. 123, 5463–5471 (2019).
  • 1.
    Mellerup, S.K., Cui, Y., Fantuzzi, F., Schmid, P., Goettel, J.T., Bélanger-Chabot, G., Arrowsmith, M., Krummenacher, I., Ye, Q., Engel, V., Engels, B., Braunschweig, H.: Lewis-Base Stabilization of the Parent Al(I) Hydride under Ambient Conditions Journal of the American Chemical Society. 141, 16954–16960 (2019).
  • 1.
    Schaupp, T., Engel, V.: A classical ride through a conical intersection J. Chem. Phys. 150, 034301 (2019).
2018[ to top ]
  • 1.
    Wehner, J., Engel, V.: Stochastically correlated versus uncorrelated quantum-state diffusion dynamics in different electronic states: third-order polarizations and two-dimensional vibronic spectra Chemical Physics. 515, 102–107 (2018).
  • 1.
    Schaupp, T., Albert, J., Engel, V.: Time-dependent electron momenta from Born-Oppenheimer calculations The European Physical Journal B. 91, 97 (2018).
2017[ to top ]
  • 1.
    Hader, K., Consani, C., Brixner, T., Engel, V.: Mapping of exciton-exciton annihilation in MEH-PPV by time-resolved spectroscopy: experiment and microscopic theory Phys. Chem. Chem. Phys. 19, 31989–31996 (2017).
  • 1.
    Chang, B.Y., Shin, S., Engel, V., Sola, I.R.: Geometrical Optimization Approach to Isomerization: Models and Limitations The Journal of Physical Chemistry A. 121, 8280–8287 (2017).
    PMID: 28994591
  • 1.
    Hader, K., Albert, J., Gross, E.K.U., Engel, V.: Electron-nuclear wave-packet dynamics through a conical intersection The Journal of Chemical Physics. 146, 074304 (2017).
  • 1.
    Brüning, C., Engel, V.: On the time-dependent calculation of angular averaged vibronic absorption spectra with an application to molecular aggregates Chemical Physics. 482, 64–68 (2017).
    Electrons and nuclei in motion - correlation and dynamics in molecules (on the occasion of the 70th birthday of Lorenz S. Cederbaum)
  • 1.
    Falge, M., Frobel, F.G., Engel, V., Gräfe, S.: Time-resolved photoelectron spectroscopy of IR-driven electron dynamics in a charge transfer model system Phys. Chem. Chem. Phys. 19, 19683–19690 (2017).
  • 1.
    Albert, J., Hader, K., Engel, V.: Communication: On the calculation of time-dependent electron flux within the Born-Oppenheimer approximation: A flux-flux reflection principle The Journal of Chemical Physics. 147, 241101 (2017).
  • 1.
    Albert, J., Hader, K., Engel, V.: Coupled electron-nuclear quantum dynamics through and around a conical intersection The Journal of Chemical Physics. 147, 064302 (2017).
  • 1.
    Schaupp, T., Albert, J., Engel, V.: Correlated electron-nuclear dissociation dynamics: classical versus quantum motion The European Physical Journal D. 71, 91 (2017).
  • 1.
    Engels, B., Engel, V.: The dimer-approach to characterize opto-electronic properties of and exciton trapping and diffusion in organic semiconductor aggregates and crystals Phys. Chem. Chem. Phys. 19, 12604–12619 (2017).
  • 1.
    Bellinger, D., Pflaum, J., Brüning, C., Engel, V., Engels, B.: The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-{,} TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates Phys. Chem. Chem. Phys. 19, 2434–2448 (2017).
2016[ to top ]
  • 1.
    Hader, K., May, V., Lambert, C., Engel, V.: Identification of effective exciton-exciton annihilation in squaraine-squaraine copolymers Phys. Chem. Chem. Phys. 18, 13368–13374 (2016).
  • 1.
    Albert, J., Kaiser, D., Engel, V.: Communication: Adiabatic and non-adiabatic electron-nuclear motion: Quantum and classical dynamics The Journal of Chemical Physics. 144, 171103 (2016).
  • 1.
    Bialas, D., Brüning, C., Schlosser, F., Fimmel, B., Thein, J., Engel, V., Würthner, F.: Exciton-Vibrational Couplings in Homo- and Heterodimer Stacks of Perylene Bisimide Dyes within Cyclophanes: Studies on Absorption Properties and Theoretical Analysis Chemistry – A European Journal. 22, 15011–15018 (2016).
  • 1.
    Keß, M., Engel, V.: Two-dimensional femtosecond optical spectroscopy of trapping dynamics in a charge-transfer process Chemical Physics Letters. 650, 41–46 (2016).
  • 1.
    Albert, J., Engel, V.: Femtosecond time-resolved four-wave mixing spectroscopy of coupled electron-nuclear motion Asian Journal of Physics. 25, 189–197 (2016).
    Dedicated to Professor Wolfgang Kiefer on the occasion of his 75th birthday
  • 1.
    Lambert, C., Moos, M., Schmiedel, A., Holzapfel, M., Schafer, J., Kess, M., Engel, V.: How fast is optically induced electron transfer in organic mixed valence systems? Phys. Chem. Chem. Phys. 18, 19405–19411 (2016).
  • 1.
    Wehner, J., Engel, V.: Two-dimensional optical spectroscopy of homo- and heterodimers Phys. Chem. Chem. Phys. 18, 32910–32920 (2016).
  • 1.
    Brüning, C., Wehner, J., Hausner, J., Wenzel, M., Engel, V.: Exciton dynamics in perturbed vibronic molecular aggregates Structural Dynamics. 3, 043201 (2016).
  • 1.
    Ke{\ss}, M., Worth, G., Engel, V.: Two-dimensional vibronic spectroscopy of molecular aggregates: Trimers, dimers, and monomers The Journal of Chemical Physics. 145, 084305 (2016).
2015[ to top ]
  • 1.
    Albert, J., Falge, M., Gomez, S., Sola, I.R., Hildenbrand, H., Engel, V.: Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion The Journal of Chemical Physics. 143, 041102 (2015).
  • 1.
    Brüning, C., Welz, E., Heilos, A., Stehr, V., Walter, C., Engels, B., Völker, S.F., Lambert, C., Engel, V.: Macrocyclic cis-Indolenine Squaraine Dyes as Efficient Near Infrared Emitters The Journal of Physical Chemistry C. 119, 6174–6180 (2015).
  • 1.
    Albert, J., Falge, M., Ke{\ss}, M., Wehner, J.G., Zhang, P.-P., Eisfeld, A., Engel, V.: Extended quantum jump description of vibronic two-dimensional spectroscopy The Journal of Chemical Physics. 142, 212440 (2015).
2014[ to top ]
  • 1.
    Falge, M., Vindel-Zandbergen, P., Engel, V., Lein, M., Chang, B.Y., Sola, I.R.: The time-scale of nonlinear events driven by strong fields: can one control the spin coupling before ionization runs over? Journal of Physics B: Atomic, Molecular and Optical Physics. 47, 124027 (2014).
  • 1.
    Schubert, A., Falge, M., Kess, M., Settels, V., Lochbrunner, S., Strunz, W.T., Würthner, F., Engels, B., Engel, V.: Theoretical Analysis of the Relaxation Dynamics in Perylene Bisimide Dimers Excited by Femtosecond Laser Pulses The Journal of Physical Chemistry A. 118, 1403–1412 (2014).
    PMID: 24475775
  • 1.
    Völker, S.F., Schmiedel, A., Holzapfel, M., Renziehausen, K., Engel, V., Lambert, C.: Singlet–Singlet Exciton Annihilation in an Exciton-Coupled Squaraine-Squaraine Copolymer: A Model toward Hetero-J-Aggregates The Journal of Physical Chemistry C. 118, 17467–17482 (2014).
  • 1.
    Wehner, J., Falge, M., Strunz, W.T., Engel, V.: Quantum diffusion wave-function approach to two-dimensional vibronic spectroscopy The Journal of Chemical Physics. 141, 134306 (2014).
  • 1.
    Hader, K., Engel, V.: Coherent and incoherent contributions to the carrier-envelope phase control of wave packet localization in quantum double wells The Journal of Chemical Physics. 140, 184316 (2014).
  • 1.
    Settels, V., Schubert, A., Tafipolski, M., Liu, W., Stehr, V., Topczak, A.K., Pflaum, J., Deibel, C., Fink, R.F., Engel, V., Engels, B.: Identification of Ultrafast Relaxation Processes As a Major Reason for Inefficient Exciton Diffusion in Perylene-Based Organic Semiconductors Journal of the American Chemical Society. 136, 9327–9337 (2014).
    PMID: 24909402
  • 1.
    Kess, M., Brüning, C., Engel, V.: Multiple time scale population transfer-dynamics in coupled electronic states Chemical Physics. 442, 26–30 (2014).
    Papers from the 11th International Conference on Femtochemistry (FEMTO11) that took place at The Technical University of Denmark (DTU), Copenhagen
2013[ to top ]
  • 1.
    Brüning, C., Renziehausen, K., Engel, V.: On the parameterization of vibronic Hamiltonians for molecular aggregates using absorption line-shapes as an input The Journal of Chemical Physics. 139, 054303 (2013).
  • 1.
    Vindel-Zandbergen, P., Falge, M., Chang, B.Y., Engel, V., Sola, I.R.: Manipulating the singlet--triplet transition in ion strings by nonresonant dynamic Stark effect Theoretical Chemistry Accounts. 132, 1359 (2013).
  • 1.
    Schubert, A., Settels, V., Liu, W., Würthner, F., Meier, C., Fink, R.F., Schindlbeck, S., Lochbrunner, S., Engels, B., Engel, V.: Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates The Journal of Physical Chemistry Letters. 4, 792–796 (2013).
    PMID: 26281934
  • 1.
    Hader, K., Renziehausen, K., Engel, V.: Carrier envelope phase effects induced by weak multicycle pulses: Localized quantum dynamics in double well potentials Chemical Physics Letters. 579, 23–27 (2013).
  • 1.
    Albert, J., Schubert, A., Engel, V.: Two-dimensional vibronic spectroscopy of molecular predissociation New Journal of Physics. 15, 025008 (2013).
  • 1.
    Holzmeier, F., Lang, M., Hader, K., Hemberger, P., Fischer, I.: H₂CN⁺ and H₂CNH⁺: New insight into the structure and dynamics from mass-selected threshold photoelectron spectra The Journal of Chemical Physics. 138, 214310 (2013).
  • 1.
    Renziehausen, K., Hader, K., Jakubetz, W., Engel, V.: Weak-Field, Multiple-Cycle Carrier Envelope Phase Effects in Laser Excitation ChemPhysChem. 14, 1464–1470 (2013).
2012[ to top ]
  • 1.
    Wehner, J., Schubert, A., Engel, V.: Vibronic energy localization in weakly coupled small molecular aggregates Chemical Physics Letters. 541, 49–53 (2012).
  • 1.
    Hader, K., Engel, V.: Fragment momentum distributions obtained from coupled electron-nuclear dynamics The Journal of Chemical Physics. 136, 104306 (2012).
  • 1.
    Falge, M., Engel, V., Lein, M., Vindel-Zandbergen, P., Chang, B.Y., Sola, I.R.: Quantum Wave-Packet Dynamics in Spin-Coupled Vibronic States The Journal of Physical Chemistry A. 116, 11427–11433 (2012).
    PMID: 22946899
  • 1.
    Henkel, J., Lein, M., Engel, V., Dreissigacker, I.: Adiabaticity in the lateral electron-momentum distribution after strong-field ionization Phys. Rev. A. 85, 021402 (2012).
  • 1.
    Falge, M., Engel, V., Gräfe, S.: Fingerprints of Adiabatic versus Diabatic Vibronic Dynamics in the Asymmetry of Photoelectron Momentum Distributions The Journal of Physical Chemistry Letters. 3, 2617–2620 (2012).
    PMID: 23378888
  • 1.
    Renziehausen, K.: On the Divergence of Time-Dependent Perturbation Theory Applied to Laser-Induced Molecular Transitions: Analytical Calculations for the Simple Algorithm Journal of Physical Mathematics. 4, 1–12 (2012).
2011[ to top ]
  • 1.
    Falge, M., Engel, V., Gräfe, S.: Time-resolved photoelectron spectroscopy of coupled electron-nuclear motion The Journal of Chemical Physics. 134, 184307 (2011).
  • 1.
    Schubert, A., Engel, V.: Interference Effects in Vibronic 2D-Spectra of Diatomic Molecules Zeitschrift f\"{u}r Physikalische Chemie. 225, 703–714 (2011).
  • 1.
    Schubert, A., Engel, V.: Two-dimensional vibronic spectroscopy of coherent wave-packet motion The Journal of Chemical Physics. 134, 104304 (2011).
  • 1.
    Hader, K., Engel, V.: Nuclear and electronic momentum distributions from pulse induced photodissociation Chemical Physics Letters. 509, 119–123 (2011).
  • 1.
    Dehm, V., Buchner, M., Seibt, J., Engel, V., Wurthner, F.: Foldamer with a spiral perylene bisimide staircase aggregate structure Chem. Sci. 2, 2094–2100 (2011).
  • 1.
    Henkel, J., Lein, M., Engel, V.: Interference in above-threshold-ionization electron distributions from molecules Phys. Rev. A. 83, 051401 (2011).
2010[ to top ]
  • 1.
    Walter, C., Kritzer, R., Schubert, A., Meier, C., Dopfer, O., Engel, V.: Dissipative Wave Packet Dynamics of Hydrophobic → Hydrophilic Site Switching in Phenol-Ar Clusters The Journal of Physical Chemistry A. 114, 9743–9748 (2010).
    PMID: 20433178
  • 1.
    Schubert, A., Renziehausen, K., Engel, V.: Mapping of quantum phases by two-dimensional vibronic spectroscopy of wave-packet revivals Phys. Rev. A. 82, 013419 (2010).
  • 1.
    Falge, M., Engel, V., Lein, M.: Vibrational-state and isotope dependence of high-order harmonic generation in water molecules Phys. Rev. A. 81, 023412 (2010).
2009[ to top ]
  • 1.
    Seibt, J., Renziehausen, K., Voronine, D.V., Engel, V.: Probing the geometry dependence of molecular dimers with two-dimensional-vibronic spectroscopy The Journal of Chemical Physics. 130, 134318 (2009).
  • 1.
    Renziehausen, K., Marquetand, P., Engel, V.: On the divergence of time-dependent perturbation theory applied to laser-induced molecular transitions Journal of Physics B: Atomic, Molecular and Optical Physics. 42, 195402 (2009).
  • 1.
    Seibt, J., Winkler, T., Renziehausen, K., Dehm, V., Würthner, F., Meyer, H.-D., Engel, V.: Vibronic Transitions and Quantum Dynamics in Molecular Oligomers: A Theoretical Analysis with an Application to Aggregates of Perylene Bisimides The Journal of Physical Chemistry A. 113, 13475–13482 (2009).
    PMID: 19831416
  • 1.
    Kritzer, R., Meier, C., Engel, V.: Local control of population transfer in molecules under fluctuating perturbations Chemical Physics Letters. 477, 75–79 (2009).
2008[ to top ]
  • 1.
    Seibt, J., Schaumlöffel, A., Lambert, C., Engel, V.: Quantum Study of the Absorption Spectroscopy of Bis(triarylamine) Radical Cations The Journal of Physical Chemistry A. 112, 10178–10184 (2008).
    PMID: 18811125
  • 1.
    Marquetand, P., Engel, V.: Analysis of laser fields for photoassociation and molecular stabilization derived from local control theory Journal of Physics B: Atomic, Molecular and Optical Physics. 41, 074026 (2008).
  • 1.
    Fink, R.F., Seibt, J., Engel, V., Renz, M., Kaupp, M., Lochbrunner, S., Zhao, H.-M., Pfister, J., Würthner, F., Engels, B.: Exciton Trapping in π-Conjugated Materials: A Quantum-Chemistry-Based Protocol Applied to Perylene Bisimide Dye Aggregates Journal of the American Chemical Society. 130, 12858–12859 (2008).
    PMID: 18767851
  • 1.
    Seibt, J., Engel, V.: Absorption and emission spectroscopy of molecular trimers: Cyclic versus linear geometries Chemical Physics. 347, 120–126 (2008).
    Ultrafast Photoinduced Processes in Polyatomic Molecules
  • 1.
    Gr\"afe, S., Engel, V., Ivanov, M.Y.: Attosecond Photoelectron Spectroscopy of Electron Tunneling in a Dissociating Hydrogen Molecular Ion Phys. Rev. Lett. 101, 103001 (2008).
  • 1.
    Eisfeld, A., Seibt, J., Engel, V.: On the inversion of geometric parameters from absorption and circular dichroism spectroscopy of molecular dimers Chemical Physics Letters. 467, 186–190 (2008).
  • 1.
    Seibt, J., Dehm, V., Würthner, F., Engel, V.: Circular dichroism spectroscopy of small molecular aggregates: Dynamical features and size effects The Journal of Chemical Physics. 128, 204303 (2008).
  • 1.
    Marquetand, P., Nuernberger, P., Brixner, T., Engel, V.: Molecular dump processes induced by chirped laser pulses The Journal of Chemical Physics. 129, 074303 (2008).
2007[ to top ]
  • 1.
    Gräfe, S., Kiefer, W., Engel, V.: On the limitations of adiabatic population transfer between molecular electronic states induced by intense femtosecond laser pulses The Journal of Chemical Physics. 127, 134306 (2007).
  • 1.
    Gräfe, S., Akimov, D.A., Böhm, B., Zheltikov, A.M., Scully, M.O., Kiefer, W., Engel, V., Siebert, T.: Strong-field dressing of vibrational manifolds within ultrafast coherent Raman excitation Journal of Raman Spectroscopy. 38, 998–1005 (2007).
  • 1.
    Chen, Z., Stepanenko, V., Dehm, V., Prins, P., Siebbeles, L.D.A., Seibt, J., Marquetand, P., Engel, V., Würthner, F.: Photoluminescence and Conductivity of Self-Assembled π–π Stacks of Perylene Bisimide Dyes Chemistry – A European Journal. 13, 436–449 (2007).
  • 1.
    Seibt, J., Engel, V.: Wave-packet dynamics in molecular dimers Chemical Physics. 338, 143–149 (2007).
    Molecular Wave Packet Dynamics
  • 1.
    Marquetand, P., Engel, V.: Local control theory applied to molecular photoassociation The Journal of Chemical Physics. 127, 084115 (2007).
  • 1.
    Seibt, J., Dehm, V., Würthner, F., Engel, V.: Absorption spectroscopy of molecular trimers The Journal of Chemical Physics. 126, 164308 (2007).
  • 1.
    Seibt, J., Lohr, A., Wurthner, F., Engel, V.: Circular dichroism and absorption spectroscopy of merocyanine dimer aggregates: molecular properties and exciton transfer dynamics from time-dependent quantum calculations Phys. Chem. Chem. Phys. 9, 6214–6218 (2007).
  • 1.
    Seibt, J., Engel, V.: On the calculation of circular dichroism spectra using quantum wave-packet dynamics with an application to molecular dimers The Journal of Chemical Physics. 126, 074110 (2007).
  • 1.
    Marquetand, P., Nuernberger, P., Vogt, G., Brixner, T., Engel, V.: Properties of wave packets deduced from quantum control fitness landscapes EPL (Europhysics Letters). 80, 53001 (2007).
2006[ to top ]
  • 1.
    Marquetand, P., Engel, V.: Complete local control of molecular excited state photo-fragmentation Chemical Physics Letters. 426, 263–267 (2006).
  • 1.
    Siebert, T., Schmitt, M., Gräfe, S., Engel, V.: Ground state vibrational wave-packet and recovery dynamics studied by time-resolved CARS and pump-CARS spectroscopy Journal of Raman Spectroscopy. 37, 397–403 (2006).
  • 1.
    Szeghalmi, A.V., Engel, V., Zgierski, M.Z., Popp, J., Schmitt, M.: The excited-state geometry of 1-hydroxy-2- acetonaphthone: a resonance Raman and quantum chemical study Journal of Raman Spectroscopy. 37, 148–160 (2006).
  • 1.
    Gräfe, S., Marquetand, P., Engel, V.: Classical aspects emerging from local control of energy and particle transfer in molecules Journal of Photochemistry and Photobiology A: Chemistry. 180, 271–276 (2006).
    Coherent Control of Photochemical and Photobiological Processes
  • 1.
    Seibt, J., Marquetand, P., Engel, V., Chen, Z., Dehm, V., Würthner, F.: On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide Chemical Physics. 328, 354–362 (2006).
  • 1.
    Koller, S., Seibt, J., Marquetand, P., Engel, V.: Application of a reflection principle to spectroscopic transitions in molecular dimers Chemical Physics Letters. 433, 199–203 (2006).
  • 1.
    Gräfe, S., Engel, V.: Local control theory applied to coupled electronic and nuclear motion Chemical Physics. 329, 118–125 (2006).
    Electron Correlation and Multimode Dynamics in Molecules
  • 1.
    Marquetand, P., Gräfe, S., Scheidel, D., Engel, V.: Local control of the quantum dynamics in multiple potential wells The Journal of Chemical Physics. 124, 054325 (2006).
2005[ to top ]
  • 1.
    Marquetand, P., Meier, C., Engel, V.: Local control of molecular fragmentation: The role of orientation The Journal of Chemical Physics. 123, 204320 (2005).
  • 1.
    Gr\"afe, S., Erdmann, M., Engel, V.: Population transfer in the multiphoton excitation of molecules Phys. Rev. A. 72, 013404 (2005).
  • 1.
    Marquetand, P., Engel, V.: Femtosecond pulse induced predissociation dynamics in static electric fields Phys. Chem. Chem. Phys. 7, 469–474 (2005).
  • 1.
    Gräfe, S., Engel, V.: On the control of resonant versus non-resonant electronic transitions in molecular photodissociation Chemical Physics Letters. 414, 17–22 (2005).
  • 1.
    Wollenhaupt, M., Engel, V., Baumert, T.: FEMTOSECOND LASER PHOTOELECTRON SPECTROSCOPY ON ATOMS AND SMALL MOLECULES: Prototype Studies in Quantum Control Annual Review of Physical Chemistry. 56, 25–56 (2005).
    PMID: 15796695
  • 1.
    Eisfeld, A., Braun, L., Strunz, W.T., Briggs, J.S., Beck, J., Engel, V.: Vibronic energies and spectra of molecular dimers The Journal of Chemical Physics. 122, 134103 (2005).
  • 1.
    Henriksen, N.E., M{\o}ller, K.B., Engel, V.: Isotope effects in the photofragmentation of symmetric molecules: The branching ratio of {OD}∕{OH} in water The Journal of Chemical Physics. 122, 204320 (2005).
  • 1.
    Gräfe, S., Meier, C., Engel, V.: Instantaneous dynamics and quantum control fields: Principle and numerical applications The Journal of Chemical Physics. 122, 184103 (2005).
  • 1.
    Marquetand, P., Engel, V.: Predissociation and dissociation dynamics in quantum control fields Chemical Physics Letters. 407, 471–476 (2005).
2004[ to top ]
  • 1.
    Szeghalmi, A.V., Erdmann, M., Engel, V., Schmitt, M., Amthor, S., Kriegisch, V., Nöll, G., Stahl, R., Lambert, C., Leusser, D., Stalke, D., Zabel, M., Popp, J.: How Delocalized Is N,N,N‘,N‘-Tetraphenylphenylenediamine Radical Cation? An Experimental and Theoretical Study on the Electronic and Molecular Structure Journal of the American Chemical Society. 126, 7834–7845 (2004).
    PMID: 15212531
  • 1.
    Gräfe, S., Engel, V.: Indirect versus direct photoionization with ultrashort pulses: interferences and time-resolved bond-length changes Chemical Physics Letters. 385, 60–65 (2004).
  • 1.
    Erdmann, M., Engel, V.: Combined electronic and nuclear dynamics in a simple model system. {II}. Spectroscopic transitions The Journal of Chemical Physics. 120, 158–164 (2004).
  • 1.
    Dopfer, O., Engel, V.: Infrared spectrum and predissociation dynamics of H₂O⁺-Ar The Journal of Chemical Physics. 121, 12345 (2004).
  • 1.
    Marquetand, P., Materny, A., Henriksen, N.E., Engel, V.: Molecular orientation via a dynamically induced pulse-train: Wave packet dynamics of {NaI} in a static electric field The Journal of Chemical Physics. 120, 5871–5874 (2004).
  • 1.
    Gräfe, S., Scheidel, D., Engel, V., Henriksen, N.E., Møller, K.B.: Approaches to Wave Packet Imaging Using Femtosecond Ionization Spectroscopy The Journal of Physical Chemistry A. 108, 8954–8960 (2004).
  • 1.
    Erdmann, M., Baumann, S., Gr{\"a}fe, S., Engel, V.: Electronic predissociation: a model study The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics. 30, 327–333 (2004).
  • 1.
    Erdmann, M., Gross, E.K.U., Engel, V.: Time-dependent electron localization functions for coupled nuclear-electronic motion The Journal of Chemical Physics. 121, 9666–9670 (2004).
  • 1.
    Lohmüller, T., Engel, V., Beswick, J.A., Meier, C.: Fractional revivals in the rovibrational motion of I₂ The Journal of Chemical Physics. 120, 10442–10449 (2004).
  • 1.
    Gräfe, S., Marquetand, P., Engel, V., Henriksen, N.E., Møller, K.B.: Quantum control fields from instantaneous dynamics Chemical Physics Letters. 398, 180–185 (2004).
2003[ to top ]
  • 1.
    Erdmann, M., Marquetand, P., Engel, V.: Combined electronic and nuclear dynamics in a simple model system The Journal of Chemical Physics. 119, 672–679 (2003).
  • 1.
    Flachenecker, G., Ermoshin, V.A., Engel, V., Neder, R., Wirnsberger, G., Materny, A.: Photodissociation and recombination dynamics of I₂ in DDR (decadodecasil 3R): Dependence on the geometry of the host matrix monitored by femtosecond time-resolved pump-probe experiments Phys. Chem. Chem. Phys. 5, 865–876 (2003).
  • 1.
    {Lohmüller, T., {Erdmann, M., {Rubner, O., {Engel, V.: Determination of transition dipole moments from time–resolved photoelectron spectroscopy Eur. Phys. J. D. 25, 95–99 (2003).
  • 1.
    Lohmüller, T., Erdmann, M., Engel, V.: Chirped pulse ionization: bondlength dynamics and interference effects Chemical Physics Letters. 373, 319–327 (2003).
  • 1.
    Siebert, T., Engel, V., Materny, A., Kiefer, W., Schmitt, M.: Probing the Kinetics of a Nonadiabatic Transition Initiating Out of Vibrationally Excited as Well as Ground State Modes with Femtosecond Time-Resolved Transient Gratings The Journal of Physical Chemistry A. 107, 8355–8362 (2003).
  • 1.
    Siebert, T., Sbanski, O., Schmitt, M., Engel, V., Kiefer, W., Popp, J.: The mechanism of light storage in spherical microcavities explored on a femtosecond time scale Optics Communications. 216, 321–327 (2003).
2002[ to top ]
  • 1.
    Lein, M., Kreibich, T., Gross, E.K.U., Engel, V.: Strong-field ionization dynamics of a model H₂ molecule Physical Review A. 65, (2002).
  • 1.
    Erdmann, M., Shen, Z., Engel, V.: Femtosecond time-resolved photoelectron spectroscopy with high frequency probe pulses Chemical Physics Letters. 351, 275–280 (2002).
  • 1.
    Shen, Z., Engel, V.: Target wave-packet control and its detection using time-resolved photoelectron spectroscopy Chemical Physics Letters. 358, 344–349 (2002).
  • 1.
    Dietz, H., Marek, M., M\"{u}nster, A., Engel, V.: Applications of the Karhunen-Lo{\`{e}}ve Decomposition to Quantum Dynamical Problems Zeitschrift f\"{u}r Physikalische Chemie. 216, (2002).
  • 1.
    Lein, M., Gross, E., Engel, V.: The Effect of the Electron-Electron Interaction in Above-Threshold Double Ionization Laser Physics. 12, 487–490 (2002).
  • 1.
    Siebert, T., Maksimenka, R., Materny, A., Engel, V., Kiefer, W., Schmitt, M.: The role of specific normal modes during non-Born–Oppenheimer dynamics: the S1–S0 internal conversion of β-carotene interrogated on a femtosecond time-scale with coherent anti-Stokes Raman scattering Journal of Raman Spectroscopy. 33, 844–854 (2002).
  • 1.
    Ermoshin, V., Erdmann, M., Engel, V.: Fermi–Pasta–Ulam recurrences, normal modes and wave-packet revivals Chemical Physics Letters. 356, 29–35 (2002).
  • 1.
    Shen, Z., Engel, V., Xu, R., Cheng, J., Yan, Y.: Optimal pump{\textendash}dump control and time-frequency resolved spectroscopy of ground-state wave-packet focusing The Journal of Chemical Physics. 117, 6142–6147 (2002).
  • 1.
    Meier, C., Engel, V.: Time-resolved photoelectron spectroscopy of molecular dissociation: Classical trajectory versus quantum wave-packet calculations Phys. Chem. Chem. Phys. 4, 5014–5019 (2002).
  • 1.
    Gräfe S., Erdmann, M., Engel, V.: Cationic molecular wave packets: "Settin’ the pace" The Journal of Chemical Physics. 116, 4762 (2002).
  • 1.
    Erdmann, M., Rubner, O., Shen, Z., Engel, V.: Time-resolved photoelectron spectroscopy: Journal of Organometallic Chemistry. 661, 191–197 (2002).
  • 1.
    Siebert, T., Schmitt, M., Engel, V., Materny, A., Kiefer, W.: Population Dynamics in Vibrational Modes during Non-Born−Oppenheimer Processes:  CARS Spectroscopy Used as a Mode-Selective Filter Journal of the American Chemical Society. 124, 6242–6243 (2002).
    PMID: 12033844
2000[ to top ]
  • 1.
    Meyer, S., Engel, V.: Femtosecond time-resolved CARS and DFWM spectroscopy on gas-phase I₂: a wave-packet description Journal of Raman Spectroscopy. 31, 33–39 (2000).
  • 1.
    Lein, M., Gross, E.K.U., Engel, V.: Intense-Field Double Ionization of Helium: Identifying the Mechanism Phys. Rev. Lett. 85, 4707–4710 (2000).
  • 1.
    Alberti, S.F., Echave, J., Engel, V., Halberstadt, N., Beswick, J.A.: Hybrid quantum/classical study of {ICN} in an Ar matrix: Photofragmentation and cage exit The Journal of Chemical Physics. 113, 1027–1034 (2000).
  • 1.
    Lein, M., Gross, E.K.U., Engel, V.: On the mechanism of strong-field double photoionization in the helium atom Journal of Physics B: Atomic, Molecular and Optical Physics. 33, 433 (2000).
  • 1.
    Meyer, S., Engel, V.: Non-perturbative wave-packet calculations of time-resolved four-wave-mixing signals Applied Physics B. 71, 293–297 (2000).
  • 1.
    Ermoshin, V., Engel, V.: Stochastic trajectory simulation of femtosecond pump{\textendash}probe spectroscopy Chemical Physics Letters. 332, 110–116 (2000).
  • 1.
    Ermoshin, V., Engel, V.: Molecular Dynamics Simulation of Femtosecond Pump-Probe Experiments on I₂ in Ar Environments Zeitschrift f\"{u}r Physikalische Chemie. 214, (2000).
  • 1.
    Lein, M., Erdmann, M., Engel, V.: Characterization of nuclear wave packets describing molecular photodissociation The Journal of Chemical Physics. 113, 3609–3614 (2000).
  • 1.
    Rubner, O., Baumert, T., Bergt, M., Kiefer, B., Gerber, G., Engel, V.: Theoretical analysis of femtosecond excitation and fragmentation dynamics of Fe({CO})₅ Chemical Physics Letters. 316, 585–592 (2000).
  • 1.
    Siebert, T., Schmitt, M., Vierheilig, A., Flachenecker, G., Engel, V., Materny, A., Kiefer, W.: Separation of vibrational and rotational coherences with polarized femtosecond time-resolved four-wave mixing spectroscopy Journal of Raman Spectroscopy. 31, 25–31 (2000).
  • 1.
    Engel, V., Henriksen, N.E.: Mapping of wave packets in direct fragmentation via pump{\textendash}probe frequency integrated fluorescence spectroscopy The Journal of Chemical Physics. 112, 106–111 (2000).
  • 1.
    Materny, A., Chen, T., Schmitt, M., Siebert, T., Vierheilig, A., Engel, V., Kiefer, W.: Wave packet dynamics in different electronic states investigated by femtosecond time-resolved four-wave-mixing spectroscopy Applied Physics B. 71, 299–317 (2000).
  • 1.
    Ermoshin, V.A., Engel, V., Meier, C.: Collision-induced bound state motion in I₂. A classical molecular dynamics study The Journal of Chemical Physics. 113, 6585–6591 (2000).
  • 1.
    Ermoshin, V.A., Engel, V., Meier, C.: Oscillatory pump{\textendash}probe signals from delocalized wave packets The Journal of Chemical Physics. 113, 5770–5775 (2000).
  • 1.
    Trump, C., Rottke, H., Wittmann, M., Korn, G., Sandner, W., Lein, M., Engel, V.: Pulse-width and isotope effects in femtosecond-pulse strong-field dissociation of H₂⁺ and D₂⁺ Phys. Rev. A. 62, 063402 (2000).
  • 1.
    Kazansky, A.K., Ermoshin, V.A., Engel, V.: Phase-energy approach to collision-induced vibrational relaxation The Journal of Chemical Physics. 113, 8865–8868 (2000).
1999[ to top ]
  • 1.
    Rubner, O., Engel, V., Hachey, M., Daniel, C.: A CASSCF/MR-CCI study of the excited states of Fe(CO)₅ Chemical Physics Letters. 302, 489–494 (1999).
  • 1.
    Ermoshin, V.A., Kazansky, A.K., Engel, V.: Quantum-classical molecular dynamics simulation of femtosecond spectroscopy on I₂ in inert gases: Mechanisms for the decay of pump{\textendash}probe signals The Journal of Chemical Physics. 111, 7807–7817 (1999).
  • 1.
    Meyer, S., Schmitt, M., Materny, A., Kiefer, W., Engel, V.: Simulation of femtosecond time-resolved four-wave mixing experiments on I₂ Chemical Physics Letters. 301, 248–254 (1999).
  • 1.
    Chen, T., Engel, V., Heid, M., Kiefer, W., Knopp, G., Materny, A., Meyer, S., Pausch, R., Schmitt, M., Schwoerer, H., Siebert, T.: Determination of wave packet dynamics by femtosecond time-resolved pump-dump-probe and four-wave mixing techniques Journal of Molecular Structure. 480-481, 33–43 (1999).
  • 1.
    Henriksen, N.E., Engel, V.: On the deconvolution of the temporal width of laser pulses from pump{\textendash}probe signals The Journal of Chemical Physics. 111, 10469–10475 (1999).
  • 1.
    Ermoshin, V.A., Engel, V.: Construction of a Potential Energy Surface for Molecular Dynamics Studies of Methane Adsorbed in Zeolites The Journal of Physical Chemistry A. 103, 5116–5122 (1999).
  • 1.
    Anfinrud, P., de Vivie-Riedle, R., Engel, V.: Ultrafast detection and control of molecular dynamics Proceedings of the National Academy of Sciences. 96, 8328–8329 (1999).
  • 1.
    Herwig, A., Braun, M., Engel, V.: Structures in molecular photofragment and photoelectron distributions from two-photon non-resonant excitation Chemical Physics Letters. 300, 269–274 (1999).
  • 1.
    Ermoshin, V., Kazansky, A., Engel, V.: A novel mixed quantum/classical method for the dynamics of molecules in a gas environment with an application to femtosecond time-resolved spectroscopy Chemical Physics Letters. 302, 20–26 (1999).
  • 1.
    Dietz, H., Engel, V.: Single and multiple collision effects observed in the femtosecond spectroscopy of I₂-rare gas collision complexes: a statistical description The Journal of Chemical Physics. 110, 3335–3340 (1999).
  • 1.
    Ermoshin, V.A., Flachenecker, G., Materny, A., Engel, V.: Classical simulations on the pump–probe spectroscopy of I₂ encapsulated in DDR porosil Chemical Physics Letters. 311, 146–152 (1999).
1998[ to top ]
  • 1.
    Dietz, H., Engel, V.: Geminate recombination processes induced by rare gas collisions with predissociating NaI molecules prepared by femtosecond excitation Theoretical Chemistry Accounts. 100, 199–203 (1998).
  • 1.
    Meier, C., Engel, V., Beswick, J.: Single-collision caging of dissociating I₂: wave packet calculations and simulation of femtosecond spectra Chemical Physics Letters. 287, 487–495 (1998).
  • 1.
    Braun, M., Metiu, H., Engel, V.: Molecular femtosecond excitation described within the Gaussian wave packet approximation The Journal of Chemical Physics. 108, 8983–8988 (1998).
  • 1.
    Dietz, H., Engel, V.: Pump/Probe Spectroscopy of NaI in Rare Gas Environments:  A Statistical Description The Journal of Physical Chemistry A. 102, 7406–7413 (1998).
  • 1.
    Meyer, S., Meier, C., Engel, V.: Photoelectron distributions from femtosecond pump/probe excitation with chirped probe pulses The Journal of Chemical Physics. 108, 7631–7636 (1998).
  • 1.
    Braun, M., Materny, A., Schmitt, M., Kiefer, W., Engel, V.: Excitation of symmetric and anti-symmetric stretching motion in the continuum resonance Raman scattering from {ABA}-type molecules Chemical Physics Letters. 284, 39–46 (1998).
  • 1.
    Rubner, O., Schmitt, M., Knopp, G., Materny, A., Kiefer, W., Engel, V.: Femtosecond Time-Resolved CARS Spectroscopy on Binary Gas-Phase Mixtures:  A Theoretical and Experimental Study of the Benzene/Toluene System The Journal of Physical Chemistry A. 102, 9734–9738 (1998).
  • 1.
    Rubner, O., Engel, V.: Fragmentation dynamics of Fe(CO)₅ upon femtosecond excitation: a time-dependent statistical description Chemical Physics Letters. 293, 485–490 (1998).
  • 1.
    Meier, C., Engel, V., Manthe, U.: An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses The Journal of Chemical Physics. 109, 36–41 (1998).
1997[ to top ]
  • 1.
    Schwoerer, H., Pausch, R., Heid, M., Engel, V., Kiefer, W.: Femtosecond time-resolved two-photon ionization spectroscopy of K₂ The Journal of Chemical Physics. 107, 9749–9754 (1997).
  • 1.
    Braun, M., Engel, V.: Pump/probe direct photoionization from thermally hot samples: the Cs₂ molecule Zeitschrift f{\"u}r Physik D Atoms, Molecules and Clusters. 39, 301–307 (1997).
  • 1.
    Dietz, H., Knopp, G., Materny, A., Engel, V.: The perturbation of coherent wave-packet dynamics by atom/molecule collisions: the NaI + Ar system Chemical Physics Letters. 275, 519–526 (1997).
  • 1.
    Markert, T., Malisch, W., Engel, V.: Vibrational dynamics and energy flow in a multi-mode organometallic compound Chemical Physics Letters. 270, 222–228 (1997).
  • 1.
    Hüpper, B., Eckhardt, B., Engel, V.: Semiclassical photodissociation cross section for H₂O Journal of Physics B: Atomic, Molecular and Optical Physics. 30, 3191 (1997).
  • 1.
    Rubner, O., Meier, C., Engel, V.: The calculation of time-resolved negative-ion-to-neutral-to-positive-ion-spectra with an application to iron-carbonyl The Journal of Chemical Physics. 107, 1066–1072 (1997).
  • 1.
    Dietz, H., Materny, A., Engel, V.: Stimulated emission processes and strong field effects in ultrashort pulse excitation of a predissociative molecule Chemical Physics. 217, 249–257 (1997).
  • 1.
    Eichelsdörfer, M., Engel, V.: Inversion of Potential Energy Curves from Continuum Resonance Raman Scattering Data with the Help of a Reflection Principle Journal of Raman Spectroscopy. 28, 427–431 (1997).
  • 1.
    Meyer, S., Engel, V.: Vibrational Revivals and the Control of Photochemical Reactions The Journal of Physical Chemistry A. 101, 7749–7753 (1997).
  • 1.
    Meyer, S., Schmitt, M., Materny, A., Kiefer, W., Engel, V.: A theoretical analysis of the time-resolved femtosecond CARS spectrum of I₂ Chemical Physics Letters. 281, 332–336 (1997).
1996[ to top ]
  • 1.
    Eichelsd\"{o}rfer, M., Engel, V.: Short-time wave-packet dynamics and the reflection principle of continuum resonance Raman scattering Chemical Physics Letters. 263, 640–644 (1996).
  • 1.
    Dietz, H., Engel, V.: Wave-packet interference and stabilization of a predissociating molecule Chemical Physics Letters. 255, 258–262 (1996).
  • 1.
    Dietz, H., Braun, M., Meier, C., Engel, V.: Addendum to: Nanosecond wave-packet propagation with the split-operator technique [Comput. Phys. Commun. 93 (1996) 152] Computer Physics Communications. 98, 265 (1996).