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1Differential Shannon Entropies and Mutual Information in a Curve Crossing System: Adiabatic and Diabatic Decompositions
P. Schürger, and V. Engel. Journal of Chemical Theory and Computation, 20 (12): 5012–5021 (June 2024)
4 months ago by @ak-engel-uniwue
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1On the relation between nodal structures in quantum wave functions and particle correlation
P. Schürger, and V. Engel. AIP Advances, (December 2023)
11 months ago by @ak-engel-uniwue
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1Differential Shannon entropies and correlation measures for Born–Oppenheimer electron–nuclear dynamics: numerical results and their analytical interpretation
P. Schürger, and V. Engel. Phys. Chem. Chem. Phys., 25 (41): 28373-28381 (2023)
a year ago by @ak-engel-uniwue
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1Differential Shannon Entropies Characterizing Electron-Nuclear Dynamics and Correlation: Momentum-Space Versus Coordinate-Space Wave Packet Motion
P. Schürger, and V. Engel. Entropy, 25 (7): 970 (June 2023)
a year ago by @ak-engel-uniwue
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1Nuclear-Electron Correlation Effects and Their Photoelectron Imprint in Molecular XUV Ionisation
K. Ziems, J. Bruhnke, V. Engel, and S. Gräfe. Frontiers in Chemistry, (August 2022)
2 years ago by @ak-engel-uniwue
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1Information Theoretical Approach to Coupled Electron-Nuclear Wave Packet Dynamics: Time-Dependent Differential Shannon Entropies
P. Schürger, and V. Engel. The Journal of Physical Chemistry Letters, 14 (2): 334--339 (January 2023)
2 years ago by @ak-engel-uniwue
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1Time-Dependent Expectation Values from Integral Equations for Quantum Flux and Probability Densities
P. Schürger, K. Renziehausen, T. Schaupp, I. Barth, and V. Engel. The Journal of Physical Chemistry A, 126 (48): 8964--8975 (November 2022)
2 years ago by @ak-engel-uniwue
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1Excitation localization in a trimeric perylenediimide macrocycle: Synthesis, theory, and single molecule spectroscopy
S. Hauschildt, Z. Wu, D. Uersfeld, P. Schmid, C. Götz, V. Engel, B. Engels, K. Müllen, and T. Basché. The Journal of Chemical Physics, 156 (4): 044304 (January 2022)
2 years ago by @ak-engel-uniwue
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1Quantum flux densities for electronic-nuclear motion: exact versus Born-Oppenheimer dynamics
T. Schaupp, and V. Engel. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 380 (2223): 25316 - 25326 (March 2022)
2 years ago by @ak-engel-uniwue
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1Third-order pump-probe spectroscopy applied to molecular dimers: Characterization of relaxation dynamics and exciton--exciton annihilation
F. Glaab, J. Süß, and V. Engel. Phys. Chem. Chem. Phys., 24 (41): 25316--25326 (2022)
2 years ago by @ak-engel-uniwue
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1Correlated three-dimensional electron-nuclear motion: Adiabatic dynamics vs passage of conical intersections
T. Schaupp, and V. Engel. The Journal of Chemical Physics, 156 (7): 074302 (February 2022)
2 years ago by @ak-engel-uniwue
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1Wave packet dynamics in an harmonic potential disturbed by disorder: Entropy, uncertainty, and vibrational revivals
P. Schürger, T. Schaupp, D. Kaiser, B. Engels, and V. Engel. The Journal of Chemical Physics, 156 (5): 054303 (February 2022)
3 years ago by @ak-engel-uniwue
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2Lewis-Base Stabilization of the Parent Al(I) Hydride under Ambient Conditions
S. Mellerup, Y. Cui, F. Fantuzzi, P. Schmid, J. Goettel, G. Bélanger-Chabot, M. Arrowsmith, I. Krummenacher, Q. Ye, V. Engel and 2 other author(s). Journal of the American Chemical Society, 141 (42): 16954--16960 (October 2019)
3 years ago by @ak-engel-uniwue
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1Naphthoquinones as Covalent Reversible Inhibitors of Cysteine Proteases—Studies on Inhibition Mechanism and Kinetics
P. Klein, F. Barthels, P. Johe, A. Wagner, S. Tenzer, U. Distler, T. Le, P. Schmid, V. Engel, B. Engels and 3 other author(s). Molecules, 25 (9): 2064 (April 2020)
3 years ago by @ak-engel-uniwue
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4cAAC-Stabilized 9,10-diboraanthracenes—Acenes with Open-Shell Singlet Biradical Ground States
C. Saalfrank, F. Fantuzzi, T. Kupfer, B. Ritschel, K. Hammond, I. Krummenacher, R. Bertermann, R. Wirthensohn, M. Finze, P. Schmid and 3 other author(s). Angewandte Chemie International Edition, 59 (43): 19338--19343 (August 2020)
3 years ago by @ak-engel-uniwue
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1Twisting versus Delocalization in CAAC- and NHC-Stabilized Boron-Based Biradicals: The Roles of Sterics and Electronics
P. Schmid, F. Fantuzzi, J. Klopf, N. Schröder, R. Dewhurst, H. Braunschweig, V. Engel, and B. Engels. Chemistry – A European Journal, 27 (16): 5160--5170 (January 2021)
3 years ago by @ak-engel-uniwue
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1Time-dependent momentum expectation values from different quantum probability and flux densities
T. Schaupp, K. Renziehausen, I. Barth, and V. Engel. The Journal of Chemical Physics, 154 (6): 064307 (February 2021)
3 years ago by @ak-engel-uniwue
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1Optically Induced Charge Transfer in Organic Mixed-Valence Systems: Wave Packet Dynamics and Femtosecond Transient Spectroscopy
F. Glaab, C. Lambert, and V. Engel. The Journal of Physical Chemistry A, 125 (19): 4114--4125 (May 2021)
3 years ago by @ak-engel-uniwue
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2Exciton–exciton annihilation in a molecular trimer: Wave packet dynamics and 2D spectroscopy
J. Süß, and V. Engel. J. Chem. Phys., 153 (16): 164310 (October 2020)
4 years ago by @ak-engel-uniwue
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4Born–Oppenheimer and non-Born–Oppenheimer contributions to time-dependent electron momenta
T. Schaupp, and V. Engel. J. Chem. Phys., 152 (20): 204310 (May 2020)
4 years ago by @ak-engel-uniwue
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3A wave packet picture of exciton–exciton annihilation: Molecular dimer dynamics
J. Süß, and V. Engel. J. Chem. Phys., 152 (17): 174305 (May 2020)
5 years ago by @ak-engel-uniwue
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4Electronic and nuclear flux dynamics at a conical intersection
T. Schaupp, and V. Engel. J. Chem. Phys., 151 (8): 084309 (August 2019)
5 years ago by @ak-engel-uniwue
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4On the calculation of time-dependent electron momenta within the Born-Oppenheimer approximation
T. Schaupp, and V. Engel. J. Chem. Phys., 150 (16): 164110 (April 2019)
6 years ago by @ak-engel-uniwue
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3Stochastically correlated versus uncorrelated quantum-state diffusion dynamics in different electronic states: third-order polarizations and two-dimensional vibronic spectra
J. Wehner, and V. Engel. Chemical Physics, (November 2018)
6 years ago by @ak-engel-uniwue
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4A classical ride through a conical intersection
T. Schaupp, and V. Engel. J. Chem. Phys., 150 (3): 034301 (January 2019)
6 years ago by @ak-engel-uniwue
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1Femtosecond time-resolved four-wave mixing spectroscopy of coupled electron-nuclear motion
J. Albert, and V. Engel. Asian Journal of Physics, 25 (2): 189-197 (2016)Dedicated to Professor Wolfgang Kiefer on the occasion of his 75th birthday.
6 years ago by @ak-engel-uniwue
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4Time-dependent electron momenta from Born-Oppenheimer calculations
T. Schaupp, J. Albert, and V. Engel. The European Physical Journal B, 91 (6): 97 (Jun 4, 2018)
6 years ago by @ak-engel-uniwue
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8Mapping of exciton-exciton annihilation in MEH-PPV by time-resolved spectroscopy: experiment and microscopic theory
K. Hader, C. Consani, T. Brixner, and V. Engel. Phys. Chem. Chem. Phys., 19 (47): 31989-31996 (2017)
7 years ago by @ak-engel-uniwue
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8Communication: On the calculation of time-dependent electron flux within the Born-Oppenheimer approximation: A flux-flux reflection principle
J. Albert, K. Hader, and V. Engel. The Journal of Chemical Physics, 147 (24): 241101 (December 2017)
7 years ago by @ak-engel-uniwue
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1The Effect of the Electron-Electron Interaction in Above-Threshold Double Ionization
M. Lein, E. Gross, and V. Engel. Laser Physics, 12 (2): 487-490 (2002)
7 years ago by @ak-engel-uniwue
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1Femtosecond time-resolved photoelectron spectroscopy with high frequency probe pulses
M. Erdmann, Z. Shen, and V. Engel. Chemical Physics Letters, 351 (3): 275 - 280 (2002)
7 years ago by @ak-engel-uniwue
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1Strong-field ionization dynamics of a model H₂ molecule
M. Lein, T. Kreibich, E. Gross, and V. Engel. Physical Review A, (February 2002)
7 years ago by @ak-engel-uniwue
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1Cationic molecular wave packets: "Settin' the pace"
S. Gräfe, M. Erdmann, and V. Engel. The Journal of Chemical Physics, 116 (12): 4762 (2002)
7 years ago by @ak-engel-uniwue
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1Applications of the Karhunen-Loève Decomposition to Quantum Dynamical Problems
H. Dietz, M. Marek, A. Münster, and V. Engel. Zeitschrift für Physikalische Chemie, (January 2002)
7 years ago by @ak-engel-uniwue
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1Population Dynamics in Vibrational Modes during Non-Born−Oppenheimer Processes: CARS Spectroscopy Used as a Mode-Selective Filter
T. Siebert, M. Schmitt, V. Engel, A. Materny, and W. Kiefer. Journal of the American Chemical Society, 124 (22): 6242-6243 (2002)PMID: 12033844.
7 years ago by @ak-engel-uniwue
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1Fermi–Pasta–Ulam recurrences, normal modes and wave-packet revivals
V. Ermoshin, M. Erdmann, and V. Engel. Chemical Physics Letters, 356 (1): 29 - 35 (2002)
7 years ago by @ak-engel-uniwue
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1The 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
T. Siebert, R. Maksimenka, A. Materny, V. Engel, W. Kiefer, and M. Schmitt. Journal of Raman Spectroscopy, 33 (11-12): 844--854 (2002)
7 years ago by @ak-engel-uniwue
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1Time-resolved photoelectron spectroscopy:
M. Erdmann, O. Rubner, Z. Shen, and V. Engel. Journal of Organometallic Chemistry, 661 (1): 191 - 197 (2002)
7 years ago by @ak-engel-uniwue
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1Optimal pump–dump control and time-frequency resolved spectroscopy of ground-state wave-packet focusing
Z. Shen, V. Engel, R. Xu, J. Cheng, and Y. Yan. The Journal of Chemical Physics, 117 (13): 6142--6147 (October 2002)
7 years ago by @ak-engel-uniwue
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1Time-resolved photoelectron spectroscopy of molecular dissociation: Classical trajectory versus quantum wave-packet calculations
C. Meier, and V. Engel. Phys. Chem. Chem. Phys., 4 (20): 5014-5019 (2002)
7 years ago by @ak-engel-uniwue
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1Target wave-packet control and its detection using time-resolved photoelectron spectroscopy
Z. Shen, and V. Engel. Chemical Physics Letters, 358 (3): 344 - 349 (2002)
7 years ago by @ak-engel-uniwue
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9Correlated electron-nuclear dissociation dynamics: classical versus quantum motion
T. Schaupp, J. Albert, and V. Engel. The European Physical Journal D, 71 (4): 91 (2017)
7 years ago by @ak-engel-uniwue
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7Electron-nuclear wave-packet dynamics through a conical intersection
K. Hader, J. Albert, E. Gross, and V. Engel. The Journal of Chemical Physics, 146 (7): 074304 (February 2017)
7 years ago by @ak-engel-uniwue
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5On the time-dependent calculation of angular averaged vibronic absorption spectra with an application to molecular aggregates
C. Brüning, and V. Engel. Chemical Physics, (2017)Electrons and nuclei in motion - correlation and dynamics in molecules (on the occasion of the 70th birthday of Lorenz S. Cederbaum).
7 years ago by @ak-engel-uniwue
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3The 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
D. Bellinger, J. Pflaum, C. Brüning, V. Engel, and B. Engels. Phys. Chem. Chem. Phys., 19 (3): 2434-2448 (2017)
7 years ago by @ak-engel-uniwue
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8Two-dimensional optical spectroscopy of homo- and heterodimers
J. Wehner, and V. Engel. Phys. Chem. Chem. Phys., 18 (48): 32910-32920 (2016)
7 years ago by @ak-engel-uniwue
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5Exciton-Vibrational Couplings in Homo- and Heterodimer Stacks of Perylene Bisimide Dyes within Cyclophanes: Studies on Absorption Properties and Theoretical Analysis
D. Bialas, C. Brüning, F. Schlosser, B. Fimmel, J. Thein, V. Engel, and F. Würthner. Chemistry – A European Journal, 22 (42): 15011--15018 (2016)
7 years ago by @ak-engel-uniwue
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6Two-dimensional vibronic spectroscopy of molecular aggregates: Trimers, dimers, and monomers
M. Keß, G. Worth, and V. Engel. The Journal of Chemical Physics, 145 (8): 084305 (August 2016)
7 years ago by @ak-engel-uniwue
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3How fast is optically induced electron transfer in organic mixed valence systems?
C. Lambert, M. Moos, A. Schmiedel, M. Holzapfel, J. Schafer, M. Kess, and V. Engel. Phys. Chem. Chem. Phys., 18 (28): 19405-19411 (2016)
7 years ago by @ak-engel-uniwue
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12Communication: Adiabatic and non-adiabatic electron-nuclear motion: Quantum and classical dynamics
J. Albert, D. Kaiser, and V. Engel. The Journal of Chemical Physics, 144 (17): 171103 (May 2016)
7 years ago by @ak-engel-uniwue
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