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Arbeitsgruppe Engel

Publikationen

Publikationen des Arbeitskreises von Volker Engel

2023[ to top ]
  • 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).
  • 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.: 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.: On the relation between nodal structures in quantum wave functions and particle correlation AIP Advances. 13, (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.: Correlated three-dimensional electron-nuclear motion: Adiabatic dynamics vs passage of conical intersections The Journal of Chemical Physics. 156, 074302 (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.
    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.
    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).
  • 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.
    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).
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.
    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.
    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.
    Süß, J., Engel, V.: A wave packet picture of exciton–exciton annihilation: Molecular dimer dynamics J. Chem. Phys. 152, 174305 (2020).
  • 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.
    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.: Electronic and nuclear flux dynamics at a conical intersection J. Chem. Phys. 151, 084309 (2019).
  • 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.
    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).
  • 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).
2018[ to top ]
  • 1.
    Schaupp, T., Albert, J., Engel, V.: Time-dependent electron momenta from Born-Oppenheimer calculations The European Physical Journal B. 91, 97 (2018).
  • 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).
2017[ to top ]
  • 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.
    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.
    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.
    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.
    Schaupp, T., Albert, J., Engel, V.: Correlated electron-nuclear dissociation dynamics: classical versus quantum motion The European Physical Journal D. 71, 91 (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.
    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).
  • 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.
    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.
    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
2016[ to top ]
  • 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.
    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.
    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.
    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.
    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.
    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.
    Brüning, C., Wehner, J., Hausner, J., Wenzel, M., Engel, V.: Exciton dynamics in perturbed vibronic molecular aggregates Structural Dynamics. 3, 043201 (2016).
  • 1.
    Wehner, J., Engel, V.: Two-dimensional optical spectroscopy of homo- and heterodimers Phys. Chem. Chem. Phys. 18, 32910–32920 (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.
    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., 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.
    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.
    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.
    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.
    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
  • 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).
2013[ to top ]
  • 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.
    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.
    Albert, J., Schubert, A., Engel, V.: Two-dimensional vibronic spectroscopy of molecular predissociation New Journal of Physics. 15, 025008 (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).
  • 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.
    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).
2012[ to top ]
  • 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).
  • 1.
    Wehner, J., Schubert, A., Engel, V.: Vibronic energy localization in weakly coupled small molecular aggregates Chemical Physics Letters. 541, 49–53 (2012).
  • 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., 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.
    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.
    Hader, K., Engel, V.: Fragment momentum distributions obtained from coupled electron-nuclear dynamics The Journal of Chemical Physics. 136, 104306 (2012).
2011[ to top ]
  • 1.
    Schubert, A., Engel, V.: Two-dimensional vibronic spectroscopy of coherent wave-packet motion The Journal of Chemical Physics. 134, 104304 (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.
    Falge, M., Engel, V., Gräfe, S.: Time-resolved photoelectron spectroscopy of coupled electron-nuclear motion The Journal of Chemical Physics. 134, 184307 (2011).
  • 1.
    Hader, K., Engel, V.: Nuclear and electronic momentum distributions from pulse induced photodissociation Chemical Physics Letters. 509, 119–123 (2011).
  • 1.
    Henkel, J., Lein, M., Engel, V.: Interference in above-threshold-ionization electron distributions from molecules Phys. Rev. A. 83, 051401 (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).
2010[ to top ]
  • 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).
  • 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.
    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
2009[ to top ]
  • 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., 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.
    Kritzer, R., Meier, C., Engel, V.: Local control of population transfer in molecules under fluctuating perturbations Chemical Physics Letters. 477, 75–79 (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
2008[ to top ]
  • 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.
    Marquetand, P., Nuernberger, P., Brixner, T., Engel, V.: Molecular dump processes induced by chirped laser pulses The Journal of Chemical Physics. 129, 074303 (2008).
  • 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.
    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.
    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.
    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., 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).
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.
    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.
    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.: 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.
    Seibt, J., Dehm, V., Würthner, F., Engel, V.: Absorption spectroscopy of molecular trimers The Journal of Chemical Physics. 126, 164308 (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).
  • 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.
    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).
2006[ to top ]
  • 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., 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., Engel, V.: Complete local control of molecular excited state photo-fragmentation Chemical Physics Letters. 426, 263–267 (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.
    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.
    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.
    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.
    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.
    Marquetand, P., Engel, V.: Femtosecond pulse induced predissociation dynamics in static electric fields Phys. Chem. Chem. Phys. 7, 469–474 (2005).
  • 1.
    Gr\"afe, S., Erdmann, M., Engel, V.: Population transfer in the multiphoton excitation of molecules Phys. Rev. A. 72, 013404 (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.
    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.
    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.
    Marquetand, P., Engel, V.: Predissociation and dissociation dynamics in quantum control fields Chemical Physics Letters. 407, 471–476 (2005).
  • 1.
    Marquetand, P., Meier, C., Engel, V.: Local control of molecular fragmentation: The role of orientation The Journal of Chemical Physics. 123, 204320 (2005).
2004[ to top ]
  • 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).
  • 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.
    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.
    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.
    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., 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.
    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).
2003[ to top ]
  • 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.
    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).
  • 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., Engel, V.: Chirped pulse ionization: bondlength dynamics and interference effects Chemical Physics Letters. 373, 319–327 (2003).
2002[ to top ]
  • 1.
    Erdmann, M., Rubner, O., Shen, Z., Engel, V.: Time-resolved photoelectron spectroscopy: Journal of Organometallic Chemistry. 661, 191–197 (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.
    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.
    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.
    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
  • 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.
    Gräfe S., Erdmann, M., Engel, V.: Cationic molecular wave packets: "Settin’ the pace" The Journal of Chemical Physics. 116, 4762 (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.
    Erdmann, M., Shen, Z., Engel, V.: Femtosecond time-resolved photoelectron spectroscopy with high frequency probe pulses Chemical Physics Letters. 351, 275–280 (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.
    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).
2000[ to top ]
  • 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.
    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.
    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.
    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.
    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.
    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.
    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.
    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).
  • 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.
    Ermoshin, V., Engel, V.: Stochastic trajectory simulation of femtosecond pump{\textendash}probe spectroscopy Chemical Physics Letters. 332, 110–116 (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.
    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.
    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.
    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.
    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).
1999[ to top ]
  • 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.
    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.
    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.
    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.
    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.
    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.
    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.
    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., 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).
  • 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.
    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).
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.
    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).
  • 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.
    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., 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.
    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.
    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).
1997[ to top ]
  • 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.
    Meyer, S., Engel, V.: Vibrational Revivals and the Control of Photochemical Reactions The Journal of Physical Chemistry A. 101, 7749–7753 (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.
    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.
    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.
    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.
    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.
    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.
    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.
    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).
  • 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).