Publications HAL de la collection QDN

2019

titre
Counter-propagating wave packets in the quantum transition state approach to reactive scattering
auteur
Bin Zhao, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2019, 150 (18), pp.184103. ⟨10.1063/1.5097997⟩
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titre
Development of a potential energy surface for the O 3 –Ar system: rovibrational states of the complex
auteur
Sangeeta Sur, Ernesto Quintas-Sánchez, Steve Ndengue, Richard Dawes
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (18), pp.9168-9180. ⟨10.1039/C9CP01044K⟩
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titre
A pruned collocation-based multiconfiguration time-dependent Hartree approach using a Smolyak grid for solving the Schrödinger equation with a general potential energy surface
auteur
Robert Wodraszka, Tucker Carrington
article
Journal of Chemical Physics, American Institute of Physics, 2019, 150 (15), pp.154108. ⟨10.1063/1.5093317⟩
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titre
Many-Body Quantum Dynamics of a Bosonic Josephson Junction with a Finite-Range Interaction
auteur
Sudip Kumar Haldar, Ofir Alon
article
Journal of Physics: Conference Series, IOP Publishing, 2019, 1206, pp.012010. ⟨10.1088/1742-6596/1206/1/012010⟩
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titre
Variance of a Trapped Bose-Einstein Condensate
auteur
Ofir Alon
article
Journal of Physics: Conference Series, IOP Publishing, 2019, 1206, pp.012009. ⟨10.1088/1742-6596/1206/1/012009⟩
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titre
A generalized vibronic-coupling Hamiltonian for molecules without symmetry: Application to the photoisomerization of benzopyran
auteur
Benjamin Gonon, Benjamin Lasorne, Gabriel Karras, Loïc Joubert-Doriol, David Lauvergnat, Franck Billard, Bruno Lavorel, Olivier Faucher, Stephane Guerin, Edouard Hertz, Fabien Gatti
article
Journal of Chemical Physics, American Institute of Physics, 2019, 150 (12), pp.124109. ⟨10.1063/1.5085059⟩
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titre
Condensates in annuli: dimensionality of the variance
auteur
Ofir Alon
article
Molecular Physics, Taylor & Francis, 2019, pp.1-13. ⟨10.1080/00268976.2019.1587533⟩
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titre
Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH 4 → HX + CH 3 reactions: General theory and application for X(P) = F( 2 P)
auteur
Tim Lenzen, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2019, 150 (6), pp.064102. ⟨10.1063/1.5063907⟩
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titre
Fully quantal treatment of nonadiabatic molecular photodynamics: General considerations and application to the benzene cation
auteur
Simona Scheit, Sugata Goswami, Hans-Dieter Meyer, Horst Köppel
article
Computational and Theoretical Chemistry, Elsevier, 2019, 1150, pp.71-84. ⟨10.1016/j.comptc.2019.01.011⟩
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titre
Intermolecular rovibrational bound states of H$_2$O-H$_2$ dimer from a MultiConfiguration Time Dependent Hartree approach
auteur
Steve Ndengue, Yohann Scribano, David Benoit, Fabien Gatti, Richard Dawes
article
Chemical Physics Letters, Elsevier, 2019, 715, pp.347. ⟨10.1016/j.cplett.2018.11.035⟩
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titre
Phase-separation dynamics induced by an interaction quench of a correlated Fermi-Fermi mixture in a double well
auteur
J. Erdmann, S. I. Mistakidis, Peter Schmelcher
article
Physical Review A, American Physical Society, 2019, 99 (1), pp.013605. ⟨10.1103/PhysRevA.99.013605⟩
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titre
Quantum dynamics and geometric phase in E ⊗ e Jahn-Teller systems with general Cnv symmetry
auteur
Thomas Weike, David Williams, Alexandra Viel, Wolfgang Eisfeld
article
Journal of Chemical Physics, American Institute of Physics, 2019, 151 (7), pp.074302. ⟨10.1063/1.5115396⟩
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2018

titre
Quench dynamics of finite bosonic ensembles in optical lattices with spatially modulated interactions
auteur
T Plaßmann, S. I. Mistakidis, Peter Schmelcher
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2018, 51 (22), pp.225001. ⟨10.1088/1361-6455/aae57a⟩
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titre
Matrix product state formulation of the multiconfiguration time-dependent Hartree theory
auteur
Yuki Kurashige
article
Journal of Chemical Physics, American Institute of Physics, 2018, 149 (19), pp.194114. ⟨10.1063/1.5051498⟩
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titre
Enhanced many-body effects in the excitation spectrum of a weakly interacting rotating Bose-Einstein condensate
auteur
Raphael Beinke, L. S. Cederbaum, Ofir Alon
article
Physical Review A, American Physical Society, 2018, 98 (5), pp.053634. ⟨10.1103/PhysRevA.98.053634⟩
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titre
Correlated tunneling dynamics of an ultracold Fermi-Fermi mixture confined in a double well
auteur
J. Erdmann, S. I. Mistakidis, Peter Schmelcher
article
Physical Review A, American Physical Society, 2018, 98 (5), pp.053614. ⟨10.1103/PhysRevA.98.053614⟩
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titre
Attractive Bose-Einstein condensates in anharmonic traps: Accurate numerical treatment and the intriguing physics of the variance
auteur
Ofir Alon, L. S. Cederbaum
article
Chemical Physics, Elsevier, 2018, 515, pp.287-298. ⟨10.1016/j.chemphys.2018.09.029⟩
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titre
Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach
auteur
Uwe Manthe
article
Chemical Physics, Elsevier, 2018, 515, pp.279-286. ⟨10.1016/j.chemphys.2018.05.004⟩
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titre
State engineering of impurities in a lattice by coupling to a Bose gas
auteur
Kevin Keiler, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2018, 20 (10), pp.103042. ⟨10.1088/1367-2630/aae98f⟩
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titre
Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations
auteur
S. Rajagopala Reddy, Pedro Coto, Michael Thoss
article
Journal of Physical Chemistry Letters, American Chemical Society, 2018, 9 (20), pp.5979-5986. ⟨10.1021/acs.jpclett.8b02674⟩
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titre
Bunching-antibunching crossover in harmonically trapped few-body Bose-Fermi mixtures
auteur
Jun Chen, J. M. Schurer, Peter Schmelcher
article
Physical Review A, American Physical Society, 2018, 98 (2), pp.023602. ⟨10.1103/PhysRevA.98.023602⟩
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titre
Accurate calculation of equilibrium reduced density matrix for the system-bath model: A multilayer multiconfiguration time-dependent Hartree approach and its comparison to a multi-electronic-state path integral molecular dynamics approach
auteur
Haobin Wang, Xinzijian Liu, Jian Liu
article
Chinese Journal of Chemical Physics, 2018, 31 (4), pp.446-456. ⟨10.1063/1674-0068/31/cjcp1805122⟩
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titre
On regularizing the ML-MCTDH equations of motion
auteur
Haobin Wang, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2018, 149 (4), pp.044119. ⟨10.1063/1.5042776⟩
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titre
Born-Bogoliubov-Green-Kirkwood-Yvon hierarchy for ultracold bosonic systems
auteur
Sven Krönke, Peter Schmelcher
article
Physical Review A, American Physical Society, 2018, 98 (1), pp.013629. ⟨10.1103/PhysRevA.98.013629⟩
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titre
Many-body dissipative flow of a confined scalar Bose-Einstein condensate driven by a Gaussian impurity
auteur
G. C. Katsimiga, S. I. Mistakidis, G. M. Koutentakis, P. G. Kevrekidis, Peter Schmelcher
article
Physical Review A, American Physical Society, 2018, 98 (1), pp.013632. ⟨10.1103/PhysRevA.98.013632⟩
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titre
Entanglement Induced Interactions in Binary Mixtures
auteur
Jun Chen, J. M. Schurer, Peter Schmelcher
article
Physical Review Letters, American Physical Society, 2018, 121 (4), pp.043401. ⟨10.1103/PhysRevLett.121.043401⟩
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titre
Full-dimensional quantum dynamics calculations for H + CHD 3 → H 2 + CD 3 : The effect of multiple vibrational excitations
auteur
Roman Ellerbrock, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2018, 148 (22), pp.224303. ⟨10.1063/1.5037797⟩
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titre
Generating scalable entanglement of ultracold bosons in superlattices through resonant shaking
auteur
Lushuai Cao, Xing Deng, Qian-Ru Zhu, Xiao-Fan Xu, Xue-Ting Xu, Xiang Gao, Peter Schmelcher, Zhong-Kun Hu
article
Physical Review A, American Physical Society, 2018, 97 (6), pp.063620. ⟨10.1103/PhysRevA.97.063620⟩
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titre
CO quantum dynamics diffusion on Cu(1 0 0)
auteur
David Zanuttini, Fabien Gatti, Roberto Marquardt
article
Chemical Physics, Elsevier, 2018, 509, pp.3 - 12. ⟨10.1016/j.chemphys.2018.03.037⟩
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titre
NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited
auteur
Alexandra Viel, Wolfgang Eisfeld
article
Chemical Physics, Elsevier, 2018, 509, pp.81-90. ⟨10.1016/j.chemphys.2018.01.003⟩
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titre
A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature
auteur
Haobin Wang, Michael Thoss
article
Chemical Physics, Elsevier, 2018, 509, pp.13-19. ⟨10.1016/j.chemphys.2018.03.021⟩
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titre
Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane
auteur
Daniela Schäpers, Bin Zhao, Uwe Manthe
article
Chemical Physics, Elsevier, 2018, 509, pp.37-44. ⟨10.1016/j.chemphys.2018.02.025⟩
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titre
Impact of the range of the interaction on the quantum dynamics of a bosonic Josephson junction
auteur
Sudip Kumar Haldar, Ofir Alon
article
Chemical Physics, Elsevier, 2018, 509, pp.72-80. ⟨10.1016/j.chemphys.2018.01.017⟩
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titre
Variance of an anisotropic Bose-Einstein condensate
auteur
Shachar Klaiman, Raphael Beinke, L. S. Cederbaum, Alexej Streltsov, Ofir Alon
article
Chemical Physics, Elsevier, 2018, 509, pp.45-54. ⟨10.1016/j.chemphys.2018.02.016⟩
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titre
Bosonic quantum dynamics following a linear interaction quench in finite optical lattices of unit filling
auteur
S. I. Mistakidis, G. M. Koutentakis, Peter Schmelcher
article
Chemical Physics, Elsevier, 2018, 509, pp.106-115. ⟨10.1016/j.chemphys.2017.11.022⟩
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titre
Modelling the non-radiative singlet excited state isomerization of diphenyl-acetylene: A vibronic coupling model
auteur
Christopher Robertson, Graham A. Worth
article
Chemical Physics, Elsevier, 2018, 510, pp.17-29. ⟨10.1016/j.chemphys.2018.04.020⟩
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titre
Many-body expansion dynamics of a Bose-Fermi mixture confined in an optical lattice
auteur
P. Siegl, S. I. Mistakidis, Peter Schmelcher
article
Physical Review A, American Physical Society, 2018, 97 (5), pp.053626. ⟨10.1103/PhysRevA.97.053626⟩
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titre
Correlation effects in the quench-induced phase separation dynamics of a two species ultracold quantum gas
auteur
S. I. Mistakidis, G. C. Katsimiga, P. G. Kevrekidis, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2018, 20 (4), pp.043052. ⟨10.1088/1367-2630/aabc6a⟩
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titre
On regularizing the MCTDH equations of motion
auteur
Hans-Dieter Meyer, Haobin Wang
article
Journal of Chemical Physics, American Institute of Physics, 2018, 148 (12), pp.124105. ⟨10.1063/1.5024859⟩
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titre
Correlation induced localization of lattice trapped bosons coupled to a Bose–Einstein condensate
auteur
Kevin Keiler, Sven Krönke, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2018, 20 (3), pp.033030. ⟨10.1088/1367-2630/aab5e2⟩
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titre
Control of Nuclear Dynamics through Conical Intersections and Electronic Coherences
auteur
Caroline Arnold, Oriol Vendrell, Ralph Welsch, Robin Santra
article
Physical Review Letters, American Physical Society, 2018, 120 (12), pp.123001. ⟨10.1103/PhysRevLett.120.123001⟩
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titre
Many-Body Effects in Fragmented, Depleted, and Condensed Bosonic Systems in Traps and Optical Cavities by MCTDHB and MCTDH-X
auteur
Ofir Alon, Raphael Beinke, Christoph Bruder, L. S. Cederbaum, Shachar Klaiman, Axel Lode, Kaspar Sakmann, Marcus Theisen, Marios Tsatsos, Storm Weiner, Alexej Streltsov
article
High Performance Computing in Science and Engineering ' 17, Springer International Publishing, pp.93-115, 2018, ⟨10.1007/978-3-319-68394-2_6⟩
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titre
A new collocation-based multi-configuration time-dependent Hartree (MCTDH) approach for solving the Schrödinger equation with a general potential energy surface
auteur
Robert Wodraszka, Tucker Carrington
article
Journal of Chemical Physics, American Institute of Physics, 2018, 148 (4), pp.044115. ⟨10.1063/1.5018793⟩
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titre
Spectral properties and breathing dynamics of a few-body Bose–Bose mixture in a 1D harmonic trap
auteur
Maxim Pyzh, Sven Krönke, Christof Weitenberg, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2018, 20 (1), pp.015006. ⟨10.1088/1367-2630/aa9cb2⟩
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titre
Fermi resonance controlled product branching in the H + HOD reaction
auteur
Bin Zhao, Uwe Manthe, Hua Guo
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (25), pp.17029-17037. ⟨10.1039/c8cp02279h⟩
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titre
Using time-resolved photoelectron spectroscopy to unravel the electronic relaxation dynamics of photoexcited molecules
auteur
Helen H. Fielding, Graham A. Worth
article
Chemical Society Reviews, Royal Society of Chemistry, 2018, 47 (2), pp.309-321. ⟨10.1039/c7cs00627f⟩
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2017

titre
Communication: Reactivity borrowing in the mode selective chemistry of H + CHD 3 → H 2 + CD 3
auteur
Roman Ellerbrock, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2017, 147 (24), pp.241104. ⟨10.1063/1.5018254⟩
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titre
Multidimensional Quantum Mechanical Modeling of Electron Transfer and Electronic Coherence in Plant Cryptochromes: The Role of Initial Bath Conditions
auteur
David Mendive-Tapia, Etienne Mangaud, Thiago Firmino, Aurelien de la Lande, Michèle Desouter-Lecomte, Hans-Dieter Meyer, Fabien Gatti
article
Journal of Physical Chemistry B, American Chemical Society, 2017, 122 (1), pp.126 - 136. ⟨10.1021/acs.jpcb.7b10412⟩
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titre
Many-body quantum dynamics in the decay of bent dark solitons of Bose–Einstein condensates
auteur
G. C. Katsimiga, S. I. Mistakidis, G. M. Koutentakis, P. G. Kevrekidis, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2017, 19 (12), pp.123012. ⟨10.1088/1367-2630/aa96f6⟩
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titre
Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods
auteur
Markus Schröder, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2017, 147 (6), pp.064105. ⟨10.1063/1.4991851⟩
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titre
Unraveling the Structure of Ultracold Mesoscopic Collinear Molecular Ions
auteur
J. M. Schurer, A. Negretti, Peter Schmelcher
article
Physical Review Letters, American Physical Society, 2017, 119 (6), pp.063001. ⟨10.1103/PhysRevLett.119.063001⟩
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titre
A unified ab initio approach to the correlated quantum dynamics of ultracold fermionic and bosonic mixtures
auteur
Lushuai Cao, V. J. Bolsinger, S. I. Mistakidis, G. M. Koutentakis, Sven Krönke, J. M. Schurer, Peter Schmelcher
article
Journal of Chemical Physics, American Institute of Physics, 2017, 147 (4), pp.044106. ⟨10.1063/1.4993512⟩
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titre
Dark–bright soliton dynamics beyond the mean-field approximation
auteur
G. C. Katsimiga, G. M. Koutentakis, S. I. Mistakidis, P. G. Kevrekidis, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2017, 19 (7), pp.073004. ⟨10.1088/1367-2630/aa766b⟩
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titre
Ultracold bosonic scattering dynamics off a repulsive barrier: Coherence loss at the dimensional crossover
auteur
V. J. Bolsinger, Sven Krönke, Peter Schmelcher
article
Physical Review A, American Physical Society, 2017, 96 (1), pp.013618. ⟨10.1103/PhysRevA.96.013618⟩
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titre
Wavepacket dynamics and the multi-configurational time-dependent Hartree approach
auteur
Uwe Manthe
article
Journal of Physics: Condensed Matter, IOP Publishing, 2017, 29 (25), pp.253001. ⟨10.1088/1361-648X/aa6e96⟩
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titre
Non-adiabatic effects in F + CHD3 reactive scattering
auteur
Juliana Palma, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2017, 146 (21), pp.214117. ⟨10.1063/1.4984593⟩
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titre
Many-body effects in the excitation spectrum of weakly interacting Bose-Einstein condensates in one-dimensional optical lattices
auteur
Raphael Beinke, Shachar Klaiman, L. S. Cederbaum, Alexej Streltsov, Ofir Alon
article
Physical Review A, American Physical Society, 2017, 95 (6), pp.063602. ⟨10.1103/PhysRevA.95.063602⟩
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titre
Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH
auteur
Robert Wodraszka, Tucker Carrington
article
Journal of Chemical Physics, American Institute of Physics, 2017, 146 (19), pp.194105. ⟨10.1063/1.4983281⟩
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titre
Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100)
auteur
Qingyong Meng, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2017, 146 (18), pp.184305. ⟨10.1063/1.4982962⟩
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titre
Quantum dynamical response of ultracold few-boson ensembles in finite optical lattices to multiple interaction quenches
auteur
J. Neuhaus-Steinmetz, S. I. Mistakidis, Peter Schmelcher
article
Physical Review A, American Physical Society, 2017, 95 (5), pp.053610. ⟨10.1103/PhysRevA.95.053610⟩
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titre
Uncertainty product of an out-of-equilibrium Bose-Einstein condensate
auteur
Shachar Klaiman, Alexej Streltsov, Ofir Alon
article
Journal of Physics: Conference Series, IOP Publishing, 2017, 826, pp.012020. ⟨10.1088/1742-6596/826/1/012020⟩
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titre
A multilayer multiconfiguration time-dependent Hartree simulation of the reaction-coordinate spin-boson model employing an interaction picture
auteur
Haobin Wang, Michael Thoss
article
Journal of Chemical Physics, American Institute of Physics, 2017, 146 (12), pp.124112. ⟨10.1063/1.4978901⟩
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titre
On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions
auteur
Uwe Manthe, Thomas Weike
article
Journal of Chemical Physics, American Institute of Physics, 2017, 146 (6), pp.064117. ⟨10.1063/1.4975662⟩
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titre
Beyond mean-field dynamics of ultra-cold bosonic atoms in higher dimensions: facing the challenges with a multi-configurational approach
auteur
V. J. Bolsinger, Sven Krönke, Peter Schmelcher
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2017, 50 (3), pp.034003. ⟨10.1088/1361-6455/50/3/034003⟩
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titre
Quench-induced resonant tunneling mechanisms of bosons in an optical lattice with harmonic confinement
auteur
G. M. Koutentakis, S. I. Mistakidis, Peter Schmelcher
article
Physical Review A, American Physical Society, 2017, 95 (1), pp.013617. ⟨10.1103/PhysRevA.95.013617⟩
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titre
Mode coupling of interaction quenched ultracold few-boson ensembles in periodically driven lattices
auteur
S. I. Mistakidis, Peter Schmelcher
article
Physical Review A, American Physical Society, 2017, 95 (1), pp.013625. ⟨10.1103/PhysRevA.95.013625⟩
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titre
Atom-triatom rigid rotor inelastic scattering with the MultiConfiguration Time Dependent Hartree approach
auteur
Steve Ndengue, Richard Dawes, Fabien Gatti, Hans-Dieter Meyer
article
Chemical Physics Letters, Elsevier, 2017, 668, pp.42-46. ⟨10.1016/j.cplett.2016.12.012⟩
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titre
Collective excitations of dipolar gases based on local tunneling in superlattices
auteur
Lushuai Cao, S. I. Mistakidis, Xing Deng, Peter Schmelcher
article
Chemical Physics, Elsevier, 2017, 482, pp.303-310. ⟨10.1016/j.chemphys.2016.08.026⟩
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titre
H+CH 4 → H 2 + CH 3 initial state-selected reaction probabilities on different potential energy surfaces
auteur
Roman Ellerbrock, Uwe Manthe
article
Chemical Physics, Elsevier, 2017, 482, pp.106-112. ⟨10.1016/j.chemphys.2016.08.032⟩
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titre
Towards a systematic convergence of Multi-Layer (ML) Multi-Configuration Time-Dependent Hartree nuclear wavefunctions: The ML-spawning algorithm
auteur
David Mendive-Tapia, Thiago Firmino, Hans-Dieter Meyer, Fabien Gatti
article
Chemical Physics, Elsevier, 2017, 482, pp.113-123. ⟨10.1016/j.chemphys.2016.08.031⟩
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titre
Applications of Quantum Dynamics in Chemistry
auteur
Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
article
Springer International Publishing, 98, 2017, Lecture Notes in Chemistry, 978-3-319-53921-8. ⟨10.1007/978-3-319-53923-2⟩
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titre
Vibronic eigenstates and the geometric phase effect in the 2 E″ state of NO 3
auteur
Wolfgang Eisfeld, Alexandra Viel
article
Journal of Chemical Physics, American Institute of Physics, 2017, 146 (3), pp.034303. ⟨10.1063/1.4973983⟩
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2016

titre
On the accuracy of the noninteracting electron approximation for vibrationally coupled electron transport
auteur
Haobin Wang, Michael Thoss
article
Chemical Physics, Elsevier, 2016, 481, pp.117-123. ⟨10.1016/j.chemphys.2016.06.002⟩
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titre
Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectra
auteur
Piero Decleva, Nicola Quadri, Aurelie Perveaux, David Lauvergnat, Fabien Gatti, Benjamin Lasorne, Gabor Halasz, Agnes Vibok
article
Scientific Reports, Nature Publishing Group, 2016, 6 (1), ⟨10.1038/srep36613⟩
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titre
Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations
auteur
Haobin Wang, Michael Thoss
article
Journal of Chemical Physics, American Institute of Physics, 2016, 145 (16), pp.164105. ⟨10.1063/1.4965712⟩
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titre
On the Infrared Absorption Spectrum of the Hydrated Hydroxide (H3O2-) Cluster Anion
auteur
Daniel Peláez, Hans-Dieter Meyer
article
Chemical Physics, Elsevier, 2016, ⟨10.1016/j.chemphys.2016.08.025⟩
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titre
Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method
auteur
Robert Wodraszka, Tucker Carrington
article
Journal of Chemical Physics, American Institute of Physics, 2016, 145 (4), pp.044110. ⟨10.1063/1.4959228⟩
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titre
Quantum effects in ultrafast electron transfers within cryptochromes
auteur
Thiago Firmino, Etienne Mangaud, Fabien Cailliez, Adrien Devolder, David Mendive-Tapia, Fabien Gatti, Christoph Meier, Michèle Desouter-Lecomte, Aurelien de la Lande
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, pp.21442. ⟨10.1039/c6cp02809h⟩
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titre
Quantum and quasi-classical collisional dynamics of O 2 –Ar at high temperatures
auteur
Inga Ulusoy, Daniil Andrienko, Iain Boyd, Rigoberto Hernandez
article
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (23), pp.234311. ⟨10.1063/1.4954041⟩
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titre
Impact of many-body correlations on the dynamics of an ion-controlled bosonic Josephson junction
auteur
J. M. Schurer, R. Gerritsma, Peter Schmelcher, Antonio Negretti
article
Physical Review A, American Physical Society, 2016, 93 (6), pp.063602. ⟨10.1103/PhysRevA.93.063602⟩
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https://arxiv.org/pdf/1511.00977 BibTex
titre
S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering
auteur
Uwe Manthe, Roman Ellerbrock
article
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (20), pp.204119. ⟨10.1063/1.4952478⟩
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titre
Quasi-Bound States of the F·CH 4 Complex
auteur
Daniela Schäpers, Uwe Manthe
article
Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (19), pp.3186-3195. ⟨10.1021/acs.jpca.5b11694⟩
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Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex
auteur
Jan Schulze, Mohamed F. Shibl, Mohammed Al-Marri, Oliver Kühn
article
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (18), pp.185101. ⟨10.1063/1.4948563⟩
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titre
Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface
auteur
Ekadashi Pradhan, Alex Brown
article
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (17), pp.174305. ⟨10.1063/1.4948440⟩
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titre
Communication: Mode specific quantum dynamics of the F + CHD 3 → HF + CD 3 reaction
auteur
Ji Qi, Hongwei Song, Minghui Yang, Juliana Palma, Uwe Manthe, Hua Guo
article
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (17), pp.171101. ⟨10.1063/1.4948547⟩
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titre
Isotope effects of ground and lowest lying vibrational states of H3−xDxO2− complexes
auteur
Narjes Ansari, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (5), pp.054308. ⟨10.1063/1.4940965⟩
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titre
MCTDHB Physics and Technologies: Excitations and Vorticity, Single-Shot Detection, Measurement of Fragmentation, and Optimal Control in Correlated Ultra-Cold Bosonic Many-Body Systems
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Ofir Alon, Vanderlei Bagnato, Raphael Beinke, Ioannis Brouzos, Tommaso Calarco, Tommaso Caneva, L. S. Cederbaum, Mark Kasevich, Shachar Klaiman, Axel Lode, Simone Montangero, Antonio Negretti, Ressa Said, Kaspar Sakmann, Oksana Streltsova, Marcus Theisen, Marios Tsatsos, Storm Weiner, Tomos Wells, Alexej Streltsov
article
High Performance Computing in Science and Engineering ´15, Springer International Publishing, pp.23-49, 2016, ⟨10.1007/978-3-319-24633-8_3⟩
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Spatially-partitioned many-body vortices
auteur
Shachar Klaiman, Ofir Alon
article
Journal of Physics: Conference Series, IOP Publishing, 2016, 691, pp.012015. ⟨10.1088/1742-6596/691/1/012015⟩
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Uncertainty product of an out-of-equilibrium many-particle system
auteur
Shachar Klaiman, Alexej Streltsov, Ofir Alon
article
Physical Review A, American Physical Society, 2016, 93 (2), pp.023605. ⟨10.1103/PhysRevA.93.023605⟩
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Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) Method
auteur
Jie Zheng, Yu Xie, Shengshi Jiang, Zhenggang Zheng
article
Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (3), pp.1375-1389. ⟨10.1021/acs.jpcc.5b09921⟩
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Rotational effects on the dissociation dynamics of CHD 3 on Pt(111)
auteur
Gernot Füchsel, Phillip Thomas, Jurriaan den Uyl, Yesim Öztürk, Francesco Nattino, Hans-Dieter Meyer, Geert-Jan Kroes
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (11), pp.8174-8185. ⟨10.1039/C5CP07898A⟩
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Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane
auteur
Zhiqiang Zhao, Jun Chen, Zhaojun Zhang, Zhang Donghui, David Lauvergnat, Fabien Gatti
article
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (20), pp.204302. ⟨10.1063/1.4950028⟩
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2015

titre
Resonant quantum dynamics of few ultracold bosons in periodically driven finite lattices
auteur
S. I. Mistakidis, T Wulf, A. Negretti, Peter Schmelcher
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2015, 48 (24), pp.244004. ⟨10.1088/0953-4075/48/24/244004⟩
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Quantum Many-Body Dynamics of Trapped Bosons with the MCTDHB Package: Towards New Horizons with Novel Physics
auteur
Shachar Klaiman, Axel Lode, Kaspar Sakmann, Oksana Streltsova, Ofir Alon, L. S. Cederbaum, Alexej Streltsov
article
High Performance Computing in Science and Engineering ‘14, Springer International Publishing, pp.63-86, 2015, ⟨10.1007/978-3-319-10810-0_5⟩
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titre
Quantum speed limit and optimal control of many-boson dynamics
auteur
Ioannis Brouzos, Alexej Streltsov, Antonio Negretti, Ressa Said, Tommaso Caneva, Simone Montangero, Tommaso Calarco
article
Physical Review A, American Physical Society, 2015, 92 (6), pp.062110. ⟨10.1103/PhysRevA.92.062110⟩
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https://arxiv.org/pdf/1412.6142 BibTex
titre
Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations
auteur
Qingyong Meng, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2015, 143 (16), pp.164310. ⟨10.1063/1.4934506⟩
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titre
CH 5 + : Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule
auteur
Robert Wodraszka, Uwe Manthe
article
Journal of Physical Chemistry Letters, American Chemical Society, 2015, 6 (21), pp.4229-4232. ⟨10.1021/acs.jpclett.5b01869⟩
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titre
Many-body tunneling dynamics of Bose-Einstein condensates and vortex states in two spatial dimensions
auteur
Raphael Beinke, Shachar Klaiman, L. S. Cederbaum, Alexej Streltsov, Ofir Alon
article
Physical Review A, American Physical Society, 2015, 92 (4), pp.043627. ⟨10.1103/PhysRevA.92.043627⟩
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titre
Quantum dynamics of the photostability of pyrazine
auteur
Matthieu Sala, Stephane Guerin, Fabien Gatti
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, ⟨10.1039/C5CP04605J ⟩
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titre
Capture dynamics of ultracold atoms in the presence of an impurity ion
auteur
J. M. Schurer, A. Negretti, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2015, 17 (8), pp.083024. ⟨10.1088/1367-2630/17/8/083024⟩
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titre
Two-body correlations and natural-orbital tomography in ultracold bosonic systems of definite parity
auteur
Sven Krönke, Peter Schmelcher
article
Physical Review A, American Physical Society, 2015, 92 (2), pp.023631. ⟨10.1103/PhysRevA.92.023631⟩
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https://arxiv.org/pdf/1501.07886 BibTex
titre
Multilayer Multiconfiguration Time-Dependent Hartree Theory
auteur
Haobin Wang
article
Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (29), pp.7951-7965. ⟨10.1021/acs.jpca.5b03256⟩
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titre
Quantum dynamical simulation of the scattering of Ar from a frozen LiF(100) surface based on a first principles interaction potential
auteur
Asaf Azuri, Eli Pollak
article
Journal of Chemical Physics, American Institute of Physics, 2015, 143 (1), pp.014705. ⟨10.1063/1.4923182⟩
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titre
The multi-configurational time-dependent Hartree approach revisited
auteur
Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2015, 142 (24), pp.244109. ⟨10.1063/1.4922889⟩
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titre
Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method
auteur
Steve Ndengué, Dawes Richard, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Physical Chemistry A, American Chemical Society, 2015, ⟨10.1021/acs.jpca.5b04642⟩
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titre
Variance as a sensitive probe of correlations
auteur
Shachar Klaiman, Ofir Alon
article
Physical Review A, American Physical Society, 2015, 91 (6), pp.063613. ⟨10.1103/PhysRevA.91.063613⟩
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titre
Correlated quantum dynamics of a single atom collisionally coupled to an ultracold finite bosonic ensemble
auteur
Sven Krönke, Johannes Knörzer, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2015, 17 (5), pp.053001. ⟨10.1088/1367-2630/17/5/053001⟩
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titre
Many-body processes in black and gray matter-wave solitons
auteur
Sven Krönke, Peter Schmelcher
article
Physical Review A, American Physical Society, 2015, 91 (5), pp.053614. ⟨10.1103/PhysRevA.91.053614⟩
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https://arxiv.org/pdf/1411.4794 BibTex
titre
Rotational Excitations in CO–CO Collisions at Low Temperature: Time-Independent and Multiconfigurational Time-Dependent Hartree Calculations
auteur
Steve Ndengué, Dawes Richard, Fabien Gatti
article
Journal of Physical Chemistry A, American Chemical Society, 2015, 119, pp.7712. ⟨10.1021/acs.jpca.5b01022⟩
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titre
Quantum dynamical simulation of photoinduced electron transfer processes in dye–semiconductor systems: theory and application to coumarin 343 at TiO 2
auteur
Jingrui Li, Ivan Kondov, Haobin Wang, Michael Thoss
article
Journal of Physics: Condensed Matter, IOP Publishing, 2015, 27 (13), pp.134202. ⟨10.1088/0953-8984/27/13/134202⟩
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titre
Beyond-mean-field study of a binary bosonic mixture in a state-dependent honeycomb lattice
auteur
Lushuai Cao, Sven Krönke, Jan Stockhofe, Juliette Simonet, Klaus Sengstock, Dirk-Sören Lühmann, Peter Schmelcher
article
Physical Review A, American Physical Society, 2015, 91 (4), pp.043639. ⟨10.1103/PhysRevA.91.043639⟩
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https://arxiv.org/pdf/1407.5469 BibTex
titre
Many-body excitation spectra of trapped bosons with general interaction by linear response
auteur
Ofir Alon
article
Journal of Physics: Conference Series, IOP Publishing, 2015, 594, pp.012039. ⟨10.1088/1742-6596/594/1/012039⟩
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titre
Negative-quench-induced excitation dynamics for ultracold bosons in one-dimensional lattices
auteur
S. I. Mistakidis, Lushuai Cao, Peter Schmelcher
article
Physical Review A, American Physical Society, 2015, 91 (3), pp.033611. ⟨10.1103/PhysRevA.91.033611⟩
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titre
Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex
auteur
Yu Xie, Jie Zheng, Zhenggang Zheng
article
Journal of Chemical Physics, American Institute of Physics, 2015, 142 (8), pp.084706. ⟨10.1063/1.4909521⟩
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titre
Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH 4 → H 2 + CH 3 reaction on a neural network PES
auteur
Ralph Welsch, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2015, 142 (6), pp.064309. ⟨10.1063/1.4906825⟩
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Quantum and classical non-adiabatic dynamics of Li2+Ne photodissociation
auteur
Brigitte Pouilly, Maurice Monnerville, David Zanuttini, Benoit Gervais
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2015, 48, pp.025202. ⟨10.1088/0953-4075/48/2/025202⟩
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titre
Loss of Memory in H + CH 4 → H 2 + CH 3 State-to-State Reactive Scattering
auteur
Ralph Welsch, Uwe Manthe
article
Journal of Physical Chemistry Letters, American Chemical Society, 2015, 6 (3), pp.338-342. ⟨10.1021/jz502525p⟩
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titre
Multiconfiguration time-dependent Hartree impurity solver for nonequilibrium dynamical mean-field theory
auteur
Karsten Balzer, Zheng Li, Oriol Vendrell, Martin Eckstein
article
Physical Review B : Condensed matter and materials physics, American Physical Society, 2015, 91 (4), pp.045136. ⟨10.1103/PhysRevB.91.045136⟩
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https://arxiv.org/pdf/1407.6578 BibTex

2014

titre
Symmetry and Group Theory and Its Application to Few-Body Physics
auteur
Gu Xiaoyang, Shi-Hai Dong, Jian-Qiang Sun, Fabien Gatti
article
Advances in Mathematical Physics, Hindawi Publishing Corporation, 2014, 214, pp.1. ⟨10.1155/2014/486420⟩
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titre
Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations
auteur
Thiago Firmino, Roberto Marquardt, Fabien Gatti, Dong Wei
article
Journal of Physical Chemistry Letters, American Chemical Society, 2014, 5, pp.4270. ⟨10.1021/jz502251w⟩
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titre
Interaction quench induced multimode dynamics of finite atomic ensembles
auteur
S. I. Mistakidis, Lushuai Cao, Peter Schmelcher
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2014, 47 (22), pp.225303. ⟨10.1088/0953-4075/47/22/225303⟩
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titre
The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH 4 → H 2 + CH 3 reaction
auteur
Ralph Welsch, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2014, 141 (17), pp.174313. ⟨10.1063/1.4900735⟩
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titre
Coherent destruction of tunneling in a six-dimensional model of NHD2: A computational study using the multi-configuration time-dependent Hartree method
auteur
Matthieu Sala, Fabien Gatti, Stephane Guerin
article
Journal of Chemical Physics, American Institute of Physics, 2014, 141, pp.164326. ⟨10.1063/1.4900518⟩
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titre
Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect
auteur
Mohamad Saab, Matthieu Sala, Benjamin Lasorne, Fabien Gatti, Stephane Guerin
article
Journal of Chemical Physics, American Institute of Physics, 2014, 141, pp.134114. ⟨10.1063/1.4896938⟩
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titre
Monitoring the Birth of an Electronic Wavepacket in a Molecule with Attosecond Time-Resolved Photoelectron Spectroscopy
auteur
Aurélie Perveaux, David Lauvergnat, Fabien Gatti, Gabor B. Halasz, Agnes Vibok, Benjamin Lasorne
article
Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.8773. ⟨10.1021/jp508218n⟩
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titre
Breaking the resilience of a two-dimensional Bose-Einstein condensate to fragmentation
auteur
Shachar Klaiman, Axel Lode, Alexej Streltsov, L. S. Cederbaum, Ofir Alon
article
Physical Review A, American Physical Society, 2014, 90 (4), pp.043620. ⟨10.1103/PhysRevA.90.043620⟩
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titre
A quantum dynamics study of the benzopyran ring opening guided by laser pulses
auteur
Mohamad Saab, Loic Joubert Doriol, Benjamin Lasorne, Stephane Guerin, Fabien Gatti
article
Chemical Physics, Elsevier, 2014, 442, pp.93. ⟨10.1016/j.chemphys.2014.01.016⟩
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titre
A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide
auteur
Qingyong Meng, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2014, 141 (12), pp.124309. ⟨10.1063/1.4896201⟩
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titre
Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach
auteur
Kevyan Sadri, David Lauvergnat, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2014, 141, pp.114101. ⟨10.1063/1.4895557⟩
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titre
Ground-state properties of ultracold trapped bosons with an immersed ionic impurity
auteur
J. M. Schurer, Peter Schmelcher, A. Negretti
article
Physical Review A, American Physical Society, 2014, 90 (3), pp.033601. ⟨10.1103/PhysRevA.90.033601⟩
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titre
Quantum Dynamics Simulations Reveal Vibronic Effects on the Optical Properties of [ n ]Cycloparaphenylenes
auteur
V. Sivaranjana Reddy, Cristopher Camacho, Jianlong Xia, Ramesh Jasti, Stephan Irle
article
Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (9), pp.4025-4036. ⟨10.1021/ct500524y⟩
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titre
Communication: Ro-vibrational control of chemical reactivity in H+CH 4 → H 2 +CH 3 : Full-dimensional quantum dynamics calculations and a sudden model
auteur
Ralph Welsch, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2014, 141 (5), pp.051102. ⟨10.1063/1.4891917⟩
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titre
Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method
auteur
Markus Schröder, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2014, 141 (3), pp.034116. ⟨10.1063/1.4890116⟩
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titre
The role of the low-lying dark np* states in the photophysics of pyrazine: a quantum dynamics study
auteur
Matthieu Sala, Benjamin Lasorne, Fabien Gatti, Stephane Guerin
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16, pp.15957. ⟨10.1039/c4cp02165g⟩
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titre
Multidimensional Photochemistry Model: Application to Aminobenzonitrile and Benzopyran
auteur
Aurélie Perveaux, Fabien Gatti, Hans-Dieter Meyer, Benjamin Lasorne, David Lauvergnat, Pedro J. Castro, M. Reguero
article
I. Yamanouchi, S. Cundiff, R. DeVivieRiedle, M. KuwataGonokami, and L. DiMauro. ULTRAFAST PHENOMENA XIX, 162, Springer Verlag, pp.386, 2014, Springer Proceedings in Physics, 978-3-319-13242-6; 978-3-319-13241-9. ⟨10.1007/978-3-319-13242-6_94⟩
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titre
Iterative Calculation of Energy Eigenstates Employing the Multilayer Multiconfiguration Time-Dependent Hartree Theory
auteur
Haobin Wang
article
Journal of Physical Chemistry A, American Chemical Society, 2014, 118 (39), pp.9253-9261. ⟨10.1021/jp503351t⟩
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titre
Attosecond electronic and nuclear quantum photodynamics of ozone: time-dependent Dyson orbitals and dipole
auteur
Aurélie Perveaux, David Lauvergnat, Benjamin Lasorne, Fabien Gatti, Michael A. Robb, Gabor B. Halasz, Agnes Vibok
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2014, 47, pp.124010. ⟨10.1088/0953-4075/47/12/124010⟩
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titre
Generic regimes of quantum many-body dynamics of trapped bosonic systems with strong repulsive interactions
auteur
Oksana Streltsova, Ofir Alon, L. S. Cederbaum, Alexej Streltsov
article
Physical Review A, American Physical Society, 2014, 89 (6), pp.061602. ⟨10.1103/PhysRevA.89.061602⟩
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titre
Laser control of the radiationless decay in pyrazine using the dynamic Stark effect
auteur
Matthieu Sala, Mohamad Saab, Benjamin Lasorne, Fabien Gatti, Stephane Guerin
article
Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.194309. ⟨10.1063/1.4875736⟩
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titre
Controlling the velocities and the number of emitted particles in the tunneling to open space dynamics
auteur
Axel Lode, Shachar Klaiman, Ofir Alon, Alexej Streltsov, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2014, 89 (5), pp.053620. ⟨10.1103/PhysRevA.89.053620⟩
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titre
Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method
auteur
Bin Zhao, Dong-H. Zhang, Soo-Y. Lee, Zhigang Sun
article
Journal of Chemical Physics, American Institute of Physics, 2014, 140 (16), pp.164108. ⟨10.1063/1.4872157⟩
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titre
Elastic scattering of a Bose-Einstein condensate at a potential landscape
auteur
Iva Březinová, Joachim Burgdörfer, Axel Lode, Alexej Streltsov, L. S. Cederbaum, Ofir Alon, Lee Collins, Barry Schneider
article
Journal of Physics: Conference Series, IOP Publishing, 2014, 488 (1), pp.012032. ⟨10.1088/1742-6596/488/1/012032⟩
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titre
Ozone Photolysis : strong isotopologue/isotopomer selectivity in the stratosphere
auteur
Steve Ndengué, Sasha Madronich, Fabien Gatti, Hans-Dieter Meyer, Rémy Jost, Ousmanou Motapon
article
Journal of Geophysical Research: Atmospheres, American Geophysical Union, 2014, 119, pp.4286. ⟨10.1002/2013JD020033⟩
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titre
Vertical transition energies vs. absorption maxima: Illustration with the UV absorption spectrum of ethylene
auteur
Benjamin Lasorne, Joaquim Jornet-Somoza, Hans-Dieter Meyer, David Lauvergnat, Michael Robb, Fabien Gatti
article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Elsevier, 2014, 119, pp.52. ⟨10.1016/j.saa.2013.04.078⟩
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titre
Full-dimensional MCTDH/MGPF study of the ground and lowest lying vibrational states of the bihydroxide H3O2- complex
auteur
Daniel Peláez, Kevyan Sadri, Hans-Dieter Meyer
article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Elsevier, 2014, 119, pp.52-51. ⟨10.1016/j.saa.2013.05.008⟩
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titre
Universality of fragmentation in the Schrödinger dynamics of bosonic Josephson junctions
auteur
Kaspar Sakmann, Alexej Streltsov, Ofir Alon, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2014, 89 (2), pp.023602. ⟨10.1103/PhysRevA.89.023602⟩
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titre
A generalised vibronic-coupling Hamiltonian model for benzopyran
auteur
Loic Joubert Doriol, Benjamin Lasorne, David Lauvergnat, Hans-Dieter Meyer, Fabien Gatti
article
Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.044301. ⟨10.1063/1.4861226⟩
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titre
Unified view on linear response of interacting identical and distinguishable particles from multiconfigurational time-dependent Hartree methods
auteur
Ofir Alon, Alexej Streltsov, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 2014, 140 (3), pp.034108. ⟨10.1063/1.4860970⟩
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titre
Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane
auteur
Till Westermann, Jongjin Kim, Marissa Weichman, Christian Hock, Tara Yacovitch, Juliana Palma, Daniel Neumark, Uwe Manthe
article
Angewandte Chemie International Edition, Wiley-VCH Verlag, 2014, 53 (4), pp.1122-1126. ⟨10.1002/anie.201307822⟩
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titre
Multi-layer Potfit: An accurate potential representation for efficient high-dimensional quantum dynamics
auteur
Frank Otto
article
Journal of Chemical Physics, American Institute of Physics, 2014, 140 (1), pp.014106. ⟨10.1063/1.4856135⟩
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titre
Full-dimensional diabatic potential energy surfaces including dissociation: The 2E″ state of NO3
auteur
Wolfgang Eisfeld, Olivier Vieuxmaire, Alexandra Viel
article
Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.224109. ⟨10.1063/1.4879655⟩
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2013

titre
A full dimensional investigation of infrared spectroscopy of the RbCs dimer using the multi-configuration time-dependent Hartree method
auteur
Huihui Wang, Yonggang Yang, Liantuan Xiao, Suotang Jia
article
Journal of Chemical Physics, American Institute of Physics, 2013, 139 (24), pp.244309. ⟨10.1063/1.4856095⟩
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titre
Reaction surface approach to multimode vibronic coupling problems: General framework and application to furan
auteur
E. V. Gromov, V. Sivaranjana Reddy, Fabien Gatti, Horst Köppel
article
Journal of Chemical Physics, American Institute of Physics, 2013, 139, pp.234306. ⟨10.1063/1.4845215⟩
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titre
Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities
auteur
Mamadou Ndong, André Nauts, Loic Joubert Doriol, Hans-Dieter Meyer, Fabien Gatti, David Lauvergnat
article
Journal of Chemical Physics, American Institute of Physics, 2013, 139, pp.204107. ⟨10.1063/1.4828729⟩
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titre
Numerical Studies of the Tunneling Splitting of Malonaldehyde and the Eigenstates of Hydrated Hydroxide Anion Using MCTDH
auteur
Markus Schröder, Daniel Peláez, Hans-Dieter Meyer
article
Nagel Wolfgang; Kröner Ditmar H.; Resch Michael M. High Performance Computing in Science and Engineering ’13, Springer International Edition, pp.201-218, 2013, ⟨10.1007/978-3-319-02165-2_15⟩
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titre
MCTDH study on vibrational states of the CO/Cu(100) system
auteur
Qingyong Meng, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2013, 139 (16), pp.164709. ⟨10.1063/1.4826258⟩
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titre
Numerically-Exact Schrödinger Dynamics of Closed and Open Many-Boson Systems with the MCTDHB Package
auteur
Axel Lode, Kaspar Sakmann, Rostislav Doganov, Julian Grond, Ofir Alon, Alexej Streltsov, L. S. Cederbaum
article
High Performance Computing in Science and Engineering ‘13, Springer International Publishing, pp.81-92, 2013, ⟨10.1007/978-3-319-02165-2_7⟩
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titre
Comparison of the multi-configuration, time-dependent Hartree (MCTDH) method with the Arthurs and Dalgarno coupled-channel method for rotationally inelastic scattering
auteur
R. F. Malenda, Fabien Gatti, Hans-Dieter Meyer, Dahbia Talbi, Peet Hickman
article
Chemical Physics Letters, Elsevier, 2013, 585, pp.184. ⟨10.1016/j.cplett.2013.08.083⟩
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titre
The multi-layer multi-configuration time-dependent Hartree method for bosons: Theory, implementation, and applications
auteur
Lushuai Cao, Sven Krönke, Oriol Vendrell, Peter Schmelcher
article
Journal of Chemical Physics, American Institute of Physics, 2013, 139 (13), pp.134103. ⟨10.1063/1.4821350⟩
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titre
Quantum breathing dynamics of ultracold bosons in one-dimensional harmonic traps: Unraveling the pathway from few- to many-body systems
auteur
Rüdiger Schmitz, Sven Krönke, Lushuai Cao, Peter Schmelcher
article
Physical Review A, American Physical Society, 2013, 88 (4), pp.043601. ⟨10.1103/PhysRevA.88.043601⟩
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titre
Effect of Light-Induced Conical Intersection on the Photodissociation Dynamics of the D 2 + Molecule
auteur
Ágnes Vibók, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (36), pp.8528-8535. ⟨10.1021/jp401476q⟩
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titre
Coherence revival during the attosecond electronic and nuclear quantum photodynamics of the ozone molecule
auteur
Gabor B. Halasz, Aurélie Perveaux, Benjamin Lasorne, Michael A. Robb, Fabien Gatti, Agnes Vibok
article
Physical Review A, American Physical Society, 2013, 88, pp.023425. ⟨10.1103/PhysRevA.88.023425⟩
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titre
On the parameterization of vibronic Hamiltonians for molecular aggregates using absorption line-shapes as an input
auteur
C. Brüning, K. Renziehausen, V. Engel
article
Journal of Chemical Physics, American Institute of Physics, 2013, 139 (5), pp.054303. ⟨10.1063/1.4816765⟩
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titre
Excitation spectra of many-body systems by linear response: General theory and applications to trapped condensates
auteur
Julian Grond, Alexej Streltsov, Axel Lode, Kaspar Sakmann, Ofir Alon, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2013, 88 (2), pp.023606. ⟨10.1103/PhysRevA.88.023606⟩
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titre
Coupled potential energy surface for the F( 2 P) + CH 4 → HF + CH 3 entrance channel and quantum dynamics of the CH 4 · F − photodetachment
auteur
Till Westermann, Wolfgang Eisfeld, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2013, 139 (1), pp.014309. ⟨10.1063/1.4812251⟩
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titre
Multilayer Multiconfiguration Time-Dependent Hartree Study of Vibrationally Coupled Electron Transport Using the Scattering-State Representation
auteur
Haobin Wang, Michael Thoss
article
Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (32), pp.7431-7441. ⟨10.1021/jp401464b⟩
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titre
Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates
auteur
Robert Wodraszka, Uwe Manthe
article
Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (32), pp.7246-7255. ⟨10.1021/jp401129t⟩
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titre
Non-equilibrium quantum dynamics of ultra-cold atomic mixtures: the multi-layer multi-configuration time-dependent Hartree method for bosons
auteur
Sven Krönke, Lushuai Cao, Oriol Vendrell, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2013, 15 (6), pp.063018. ⟨10.1088/1367-2630/15/6/063018⟩
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titre
Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H + CH 4 → H 2 + CH 3
auteur
Ralph Welsch, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2013, 138 (16), pp.164118. ⟨10.1063/1.4802059⟩
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titre
Ultracold dipolar few-boson ensembles in a triple-well trap
auteur
Budhaditya Chatterjee, Ioannis Brouzos, Lushuai Cao, Peter Schmelcher
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2013, 46 (8), pp.085304. ⟨10.1088/0953-4075/46/8/085304⟩
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titre
Two-component few-fermion mixtures in a one-dimensional trap: Numerical versus analytical approach
auteur
Ioannis Brouzos, Peter Schmelcher
article
Physical Review A, American Physical Society, 2013, 87 (2), pp.023605. ⟨10.1103/PhysRevA.87.023605⟩
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titre
A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations
auteur
Qingyong Meng, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2013, 138 (1), pp.014313. ⟨10.1063/1.4772779⟩
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titre
The multigrid POTFIT (MGPF) method: Grid representations of potentials for quantum dynamics of large systems
auteur
Daniel Peláez, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2013, 138 (1), pp.014108. ⟨10.1063/1.4773021⟩
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2012

titre
Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH 4 → H 2 + CH 3 rate constants for different potentials
auteur
Ralph Welsch, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (24), pp.244106. ⟨10.1063/1.4772585⟩
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titre
Dynamics of a two-level system coupled to a bath of spins
auteur
Haobin Wang, Jiushu Shao
article
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (22), pp.22A504. ⟨10.1063/1.4732808⟩
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titre
9D nonadiabatic quantum dynamics through a four-state conical intersection: Investigating the homolysis of the O–O bond in anthracene-9,10-endoperoxide
auteur
Mariana Assmann, Graham A. Worth, Leticia González
article
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (22), pp.22A524. ⟨10.1063/1.4742908⟩
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titre
Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine
auteur
Till Westermann, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (22), pp.22A509. ⟨10.1063/1.4733676⟩
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titre
Numerically exact quantum dynamics of bosons with time-dependent interactions of harmonic type
auteur
Axel Lode, Kaspar Sakmann, L. S. Cederbaum, Ofir Alon, Alexej Streltsov
article
Physical Review A, American Physical Society, 2012, 86 (6), pp.063606. ⟨10.1103/PhysRevA.86.063606⟩
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titre
Ozone photodissociation : isotopic and electronic branching ratios for asymmetric isotopologues
auteur
Steve Ndengué, Reinhard Schincke, Fabien Gatti, Hans-Dieter Meyer, Rémy Jost
article
Journal of Physical Chemistry A, American Chemical Society, 2012, 116, pp.12271. ⟨10.1021/jp307195v⟩
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titre
Comparison of the Huggins band for six ozone isotopologues : vibrational levels and Absorption Cross Section
auteur
Steve Ndengué, Reinhard Schincke, Fabien Gatti, Hans-Dieter Meyer, Rémy Jost
article
Journal of Physical Chemistry A, American Chemical Society, 2012, 116, pp.12271. ⟨10.1021/jp3064382⟩
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titre
Simulation of laser-induced quantum dynamics of the electronic and nuclear motion in the ozone molecule on the attosecond time scale
auteur
Gabor B. Halasz, Aurélie Perveaux, Benjamin Lasorne, Michael A. Robb, Fabien Gatti, Agnes Vibok
article
Physical Review A, American Physical Society, 2012, 86, pp.043426. ⟨10.1103/PhysRevA.86.043426⟩
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titre
Vibronic Coupling Effects in Resonant Auger Spectra of H 2 O
auteur
Matthis Eroms, Martin Jungen, Hans-Dieter Meyer
article
Journal of Physical Chemistry A, American Chemical Society, 2012, 116 (46), pp.11140-11150. ⟨10.1021/jp304666k⟩
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titre
Vibrational Dynamics of the CH 4 ·F – Complex
auteur
Robert Wodraszka, Juliana Palma, Uwe Manthe
article
Journal of Physical Chemistry A, American Chemical Society, 2012, 116 (46), pp.11249-11259. ⟨10.1021/jp3052642⟩
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titre
Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method
auteur
Qingyong Meng, Shirin Faraji, Oriol Vendrell, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (13), pp.134302. ⟨10.1063/1.4755372⟩
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titre
Efficient computation of adiabatic electronic populations in multi-mode vibronic systems: Theory, implementation, and application
auteur
Behnam Nikoobakht, Horst Köppel, Etienne Gindensperger, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (11), pp.114110. ⟨10.1063/1.4753966⟩
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titre
The impact of spatial correlation on the tunneling dynamics of few-boson mixtures in a combined triple well and harmonic trap
auteur
Lushuai Cao, Ioannis Brouzos, Budhaditya Chatterjee, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2012, 14 (9), pp.093011. ⟨10.1088/1367-2630/14/9/093011⟩
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titre
A generalised 17-state vibronic-coupling Hamiltonian model for ethylene
auteur
Joaquim Jornet Somoza, Benjamin Lasorne, Michael A. Robb, Hans-Dieter Meyer, David Lauvergnat, Fabien Gatti
article
Journal of Chemical Physics, American Institute of Physics, 2012, 137, pp.084304. ⟨10.1063/1.4745861⟩
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titre
How an interacting many-body system tunnels through a potential barrier to open space
auteur
Axel Lode, Alexej Streltsov, Kaspar Sakmann, Ofir Alon, L. S. Cederbaum
article
Proceedings of the National Academy of Sciences of the United States of America , National Academy of Sciences, 2012, 109 (34), pp.13521-13525. ⟨10.1073/pnas.1201345109⟩
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titre
A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH 4−
auteur
Juliana Palma, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (4), pp.044306. ⟨10.1063/1.4737382⟩
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titre
Wave chaos as signature for depletion of a Bose-Einstein condensate
auteur
Iva Březinová, Axel Lode, Alexej Streltsov, Ofir Alon, L. S. Cederbaum, Joachim Burgdörfer
article
Physical Review A, American Physical Society, 2012, 86 (1), pp.013630. ⟨10.1103/PhysRevA.86.013630⟩
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titre
Numeric kinetic energy operators for molecules in polyspherical coordinates
auteur
Kevyan Sadri, David Lauvergnat, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2012, 136, pp.234112. ⟨10.1063/1.4729536⟩
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titre
Rovibrational energy transfer in collisions of H2 with D2. A full-dimensional wave packet propagation study
auteur
Frank Otto, Fabien Gatti, Hans-Dieter Meyer
article
Molecular Physics, Taylor & Francis, 2012, 110, pp.619. ⟨10.1080/00268976.2012.667165⟩
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titre
Stereomutation in vibrationally excited NHD2
auteur
Fabien Gatti, Roberto Marquardt
article
Computational and Theoretical Chemistry, Elsevier, 2012, 990, pp.90. ⟨10.1016/j.comptc.2011.11.037⟩
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titre
Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm
auteur
Loic Joubert Doriol, Benjamin Lasorne, Fabien Gatti, Markus Schröder, Oriol Vendrell, Hans-Dieter Meyer
article
Computational and Theoretical Chemistry, Elsevier, 2012, 990, pp.75. ⟨10.1016/j.comptc.2011.12.015⟩
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titre
Laser-induced enhancement of tunneling in NHD2
auteur
Matthieu Sala, Fabien Gatti, Roberto Marquardt, Hans-Dieter Meyer, Stephane Guerin
article
Journal of Chemical Physics, American Institute of Physics, 2012, 136, pp.194308/1. ⟨10.1063/1.4718591⟩
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titre
Recursive formulation of the multiconfigurational time-dependent Hartree method for fermions, bosons and mixtures thereof in terms of one-body density operators
auteur
Ofir Alon, Alexej Streltsov, Kaspar Sakmann, Axel U.J. Lode, Julian Grond, L. S. Cederbaum
article
Chemical Physics, Elsevier, 2012, 401, pp.2-14. ⟨10.1016/j.chemphys.2011.09.026⟩
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titre
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy
auteur
Till Westermann, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2012, 136 (20), pp.204116. ⟨10.1063/1.4720567⟩
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titre
A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems
auteur
Robert Wodraszka, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2012, 136 (12), pp.124119. ⟨10.1063/1.3698308⟩
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titre
Kinetic energy release in fragmentation processes following electron emission: A time-dependent approach
auteur
Ying-Chih Chiang, Frank Otto, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 2012, 136 (11), pp.114111. ⟨10.1063/1.3694536⟩
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titre
Quantum-dynamics study of the H5+ cluster: Full dimensional benchmark results on its vibrational states
auteur
Álvaro Valdés, Rita Prosmiti, Gerardo Delgado-Barrio
article
Journal of Chemical Physics, American Institute of Physics, 2012, 136 (10), pp.104302. ⟨10.1063/1.3691828⟩
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titre
Controlled excitation and resonant acceleration of ultracold few-boson systems by driven interactions in a harmonic trap
auteur
Ioannis Brouzos, Peter Schmelcher
article
Physical Review A, American Physical Society, 2012, 85 (3), pp.033635. ⟨10.1103/PhysRevA.85.033635⟩
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titre
Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method
auteur
Hans-Dieter Meyer
article
Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, 2012, 2 (2), pp.351-374. ⟨10.1002/wcms.87⟩
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titre
Effect of the overall rotation on the cis-trans isomerization of HONO induced by an external field
auteur
Matthieu Sala, Fabien Gatti, David Lauvergnat, Hans-Dieter Meyer
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14, pp.3791. ⟨10.1039/c2cp23709a⟩
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titre
State-to-state reaction probabilities within the quantum transition state framework
auteur
Ralph Welsch, Fermín Huarte-Larrañaga, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2012, 136 (6), pp.064117. ⟨10.1063/1.3684631⟩
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titre
Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde
auteur
Thorsten Hammer, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2012, 136 (5), pp.054105. ⟨10.1063/1.3681166⟩
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titre
Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach
auteur
Mamadou Ndong, Loic Joubert Doriol, H.-D. Meyer, André Nauts, Fabien Gatti, David Lauvergnat
article
Journal of Chemical Physics, American Institute of Physics, 2012, 136, pp.034107. ⟨10.1063/1.3675163⟩
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titre
Theoretical study of photodetachment processes of anionic boron clusters. II. Dynamics
auteur
S. Rajagopala Reddy, S. Mahapatra
article
Journal of Chemical Physics, American Institute of Physics, 2012, 136 (2), pp.024323. ⟨10.1063/1.3675166⟩
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titre
Full dimensional quantum scattering study of the H2 + CN reaction
auteur
Sayak Bhattacharya, A Kirwai, Aditya Panda, Hans-Dieter Meyer
article
Journal of Chemical Sciences, Indian Academy of Sciences, 2012, 124 (1), pp.65-73. ⟨10.1007/s12039-011-0197-x⟩
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titre
Optimal control of the initiation of a pericyclic reaction in the electronic ground state#
auteur
Timm Bredtmann, Jörn Manz
article
Journal of Chemical Sciences, Indian Academy of Sciences, 2012, 124 (1), pp.121-129. ⟨10.1007/s12039-011-0199-8⟩
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titre
Few-boson tunneling dynamics of strongly correlated binary mixtures in a double well
auteur
Budhaditya Chatterjee, Ioannis Brouzos, Lushuai Cao, Peter Schmelcher
article
Physical Review A, American Physical Society, 2012, 85 (1), pp.013611. ⟨10.1103/PhysRevA.85.013611⟩
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titre
Construction of Analytical Many-Body Wave Functions for Correlated Bosons in a Harmonic Trap
auteur
Ioannis Brouzos, Peter Schmelcher
article
Physical Review Letters, American Physical Society, 2012, 108 (4), pp.045301. ⟨10.1103/PhysRevLett.108.045301⟩
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2011

titre
Quantum Dynamics through Conical Intersections: Combining Effective Modes and Quadratic Couplings
auteur
Ágnes Vibók, A. Csehi, Etienne Gindensperger, Gabor Halasz, Horst Köppel
article
Journal of Physical Chemistry A, American Chemical Society, 2011, 116 (11), pp.2629-2635. ⟨10.1021/jp2068528⟩
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titre
Cross sections and rate constants for OH + H 2 reaction on three different potential energy surfaces for ro-vibrationally excited reagents
auteur
Sayak Bhattacharya, Aditya Panda, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (19), pp.194302. ⟨10.1063/1.3660222⟩
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titre
Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH 3 I@resorc[4]arene
auteur
Till Westermann, Ralf Brodbeck, Alexander Rozhenko, Wolfgang Schoeller, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (18), pp.184102. ⟨10.1063/1.3658040⟩
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titre
Ab initio quantum dynamical study of photoinduced ring opening in furan
auteur
E. V. Gromov, Camille Lévêque, Fabien Gatti, Irene Burghardt, Horst Köppel
article
Journal of Chemical Physics, American Institute of Physics, 2011, 135, pp.164305. ⟨10.1063/1.3653792⟩
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titre
Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH 2
auteur
Zhijun Zhang, Haitao Ma, Wensheng Bian
article
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (15), pp.154303. ⟨10.1063/1.3651081⟩
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titre
Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy
auteur
Lluis Blancafort, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2011, 135, pp.134303. ⟨10.1063/1.3643767⟩
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titre
Carbonyl vibrational wave packet circulation in Mn 2 (CO) 10 driven by ultrashort polarized laser pulses
auteur
Mahmoud Abdel-Latif, Oliver Kühn
article
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (8), pp.084314. ⟨10.1063/1.3629776⟩
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titre
Accurate quantum-mechanical rate constants for a linear response Azzouz-Borgis proton transfer model employing the multilayer multiconfiguration time-dependent Hartree approach
auteur
Ian Craig, Michael Thoss, Haobin Wang
article
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (6), pp.064504. ⟨10.1063/1.3624342⟩
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titre
Full-dimensional multi configuration time dependent Hartree calculations of the ground and vibrationally excited states of He 2,3 Br 2 clusters
auteur
Álvaro Valdés, Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio
article
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (5), pp.054303. ⟨10.1063/1.3618727⟩
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titre
Simulating strongly correlated multiparticle systems in a truncated Hilbert space
auteur
Thomas Ernst, David Hallwood, Jake Gulliksen, Hans-Dieter Meyer, Joachim Brand
article
Physical Review A, American Physical Society, 2011, 84 (2), pp.023623. ⟨10.1103/PhysRevA.84.023623⟩
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titre
A full-dimensional coupled-surface study of the photodissociation dynamics of ammonia using the multiconfiguration time-dependent Hartree method
auteur
Kousik Giri, Emma Chapman, Cristina Sanz Sanz, Graham A. Worth
article
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (4), pp.044311. ⟨10.1063/1.3614038⟩
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titre
Calculation of dissociating autoionizing states using the block diagonalization method: Application to N2H
auteur
Peet Hickman, D. Kashinski, Ruthie Malenda, Fabien Gatti, Dahbia Talbi
article
Journal of Physics: Conference Series, IOP Publishing, 2011, 300 (1), pp.012016. ⟨10.1088/1742-6596/300/1/012016⟩
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titre
Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach
auteur
Markus Schröder, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2011, 134, pp.234307. ⟨10.1063/1.3600343⟩
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titre
Photodissociation of CH 3 I: A Full-Dimensional (9D) Quantum Dynamics Study
auteur
Christian R. Evenhuis, Uwe Manthe
article
Journal of Physical Chemistry A, American Chemical Society, 2011, 115 (23), pp.5992-6001. ⟨10.1021/jp1103998⟩
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titre
Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations
auteur
Thorsten Hammer, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2011, 134 (22), pp.224305. ⟨10.1063/1.3598110⟩
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titre
Swift Loss of Coherence of Soliton Trains in Attractive Bose-Einstein Condensates
auteur
Alexej Streltsov, Ofir Alon, L. S. Cederbaum
article
Physical Review Letters, American Physical Society, 2011, 106 (24), pp.240401. ⟨10.1103/PhysRevLett.106.240401⟩
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Accurate calculations of reaction rates: Predictive theory based on a rigorous quantum transition state concept
auteur
Uwe Manthe
article
Molecular Physics, Taylor & Francis, 2011, pp.1. ⟨10.1080/00268976.2011.564594⟩
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Accurate multi-boson long-time dynamics in triple-well periodic traps
auteur
Alexej Streltsov, Kaspar Sakmann, Ofir Alon, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2011, 83 (4), pp.043604. ⟨10.1103/PhysRevA.83.043604⟩
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titre
Interaction-driven interband tunneling of bosons in the triple well
auteur
Lushuai Cao, Ioannis Brouzos, Sascha Zöllner, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2011, 13 (3), pp.033032. ⟨10.1088/1367-2630/13/3/033032⟩
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Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine
auteur
Oriol Vendrell, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2011, 134 (4), pp.044135. ⟨10.1063/1.3535541⟩
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titre
Theoretical study of the electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. Part II. Dynamics consequences
auteur
S. Ghanta, V. Sivaranjana Reddy, S. Mahapatra
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (32), pp.14531. ⟨10.1039/C1CP21084J⟩
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2010

titre
Unusual commutation relations in physics
auteur
André Nauts, Fabien Gatti
article
American Journal of Physics, American Association of Physics Teachers, 2010, pp.1365. ⟨10.1119/1.3482257⟩
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titre
The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation
auteur
Benjamin Lasorne, Fabien Gatti, H.-D. Meyer, Michael A. Robb
article
Chemical Physics, Elsevier, 2010, 377, pp.30. ⟨10.1016/j.chemphys.2010.08.011⟩
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titre
A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction studied in full dimensionality
auteur
Gerd Schiffel, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2010, 133 (17), pp.174124. ⟨10.1063/1.3489409⟩
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titre
L 2 ANALYSIS OF THE MULTI-CONFIGURATION TIME-DEPENDENT HARTREE–FOCK EQUATIONS
auteur
Norbert J. Mauser, Saber Trabelsi
article
Mathematical Models and Methods in Applied Sciences, World Scientific Publishing, 2010, 20 (11), pp.2053-2073. ⟨10.1142/S0218202510004842⟩
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titre
Theoretical study of photoinduced ring-opening in furan
auteur
E. V. Gromov, A. B. Trofimov, Fabien Gatti, Horst Köppel
article
Journal of Chemical Physics, American Institute of Physics, 2010, 133, pp.164309. ⟨10.1063/1.3493451⟩
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titre
Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration
auteur
G. P. Krishnamohan, R. A. Olsen, Fabien Gatti, Sylvain Woittequand, Geert-Jan Kroes
article
Journal of Chemical Physics, American Institute of Physics, 2010, 133, pp.144308. ⟨10.1063/1.3491031⟩
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titre
Setting and Analysis of the Multi-configuration Time-dependent Hartree–Fock Equations
auteur
Claude Bardos, Isabelle Catto, Norbert J. Mauser, Saber Trabelsi
article
Archive for Rational Mechanics and Analysis, Springer Verlag, 2010, 198 (1), pp.273-330. ⟨10.1007/s00205-010-0308-8⟩
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titre
Few-boson tunneling in a double well with spatially modulated interaction
auteur
Budhaditya Chatterjee, Ioannis Brouzos, Sascha Zöllner, Peter Schmelcher
article
Physical Review A, American Physical Society, 2010, 82 (4), pp.043619. ⟨10.1103/PhysRevA.82.043619⟩
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titre
Exchange and polarization effect in high-order harmonic imaging of molecular structures
auteur
Suren Sukiasyan, Serguei Patchkovskii, Olga Smirnova, Thomas Brabec, Misha Yu. Ivanov
article
Physical Review A, American Physical Society, 2010, 82 (4), pp.043414. ⟨10.1103/PhysRevA.82.043414⟩
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titre
Nonadiabatic Nuclear Dynamics after Valence Ionization of H 2 O †
auteur
Matthis Eroms, Martin Jungen, Hans-Dieter Meyer
article
Journal of Physical Chemistry A, American Chemical Society, 2010, 114 (36), pp.9893-9901. ⟨10.1021/jp103659f⟩
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titre
Full-Dimensional Quantum Reaction Rate Calculations for H + CH 4 → H 2 + CH 3 on a Recent Potential Energy Surface †
auteur
Gerd Schiffel, Uwe Manthe, Gunnar Nyman
article
Journal of Physical Chemistry A, American Chemical Society, 2010, 114 (36), pp.9617-9622. ⟨10.1021/jp911880u⟩
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titre
Absorption Cross Section of Ozone Isotopologues Calculated with the Multiconfiguration Time-Dependent Hartree (MCTDH) Method: I. The Hartley and Huggins Bands.
auteur
Steve Ndengué, Fabien Gatti, Reinhard Schincke, Hans-Dieter Meyer, Rémy Jost
article
Journal of Physical Chemistry A, American Chemical Society, 2010, 114, pp.9855. ⟨10.1021/jp103266m⟩
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titre
Photophysics of fluorinated benzene. II. Quantum dynamics
auteur
T. Mondal, S. Mahapatra
article
Journal of Chemical Physics, American Institute of Physics, 2010, 133 (8), pp.084305. ⟨10.1063/1.3465557⟩
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titre
Meir–Wingreen formula for heat transport in a spin-boson nanojunction model
auteur
Kirill Velizhanin, Michael Thoss, Haobin Wang
article
Journal of Chemical Physics, American Institute of Physics, 2010, 133 (8), pp.084503. ⟨10.1063/1.3483127⟩
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titre
(B+E⊗b)⊗e Jahn–Teller and pseudo-Jahn–Teller effects in the spiropentane radical cation
auteur
R.R. Kumar, V. Sivaranjana Reddy, S. Mahapatra
article
Chemical Physics, Elsevier, 2010, 373 (3), pp.228-237. ⟨10.1016/j.chemphys.2010.05.015⟩
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titre
On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator
auteur
Gerd Schiffel, Uwe Manthe
article
Chemical Physics, Elsevier, 2010, 374 (1-3), pp.118-125. ⟨10.1016/j.chemphys.2010.07.006⟩
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titre
Quantum dynamics of attractive versus repulsive bosonic Josephson junctions: Bose-Hubbard and full-Hamiltonian results
auteur
Kaspar Sakmann, Alexej Streltsov, Ofir Alon, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2010, 82 (1), pp.013620. ⟨10.1103/PhysRevA.82.013620⟩
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titre
Multiconfiguration time-dependent Hartree approach to study the OH+H2 reaction
auteur
Sayak Bhattacharya, Aditya Panda, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2010, 132 (21), pp.214304. ⟨10.1063/1.3429609⟩
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titre
Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4→H2+CH3
auteur
Gerd Schiffel, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2010, 132 (19), pp.191101. ⟨10.1063/1.3428622⟩
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titre
Non-mass dependent photodissociation rates of ozone isotopologues from ab-initio absorption cross sections and experimental actinic flux
auteur
Steve Ndengué, Rémy Jost, Fabien Gatti, Reinhard Schinke, Sasha Madronich
article
EGU General Assembly 2010, Copernicus Meetings, 2010, 12, pp.14841
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titre
Correlation versus commensurability effects for finite bosonic systems in one-dimensional lattices
auteur
Ioannis Brouzos, Sascha Zöllner, Peter Schmelcher
article
Physical Review A, American Physical Society, 2010, 81 (5), pp.053613. ⟨10.1103/PhysRevA.81.053613⟩
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titre
From coherent motion to localization: II. Dynamics of the spin-boson model with sub-Ohmic spectral density at zero temperature
auteur
Haobin Wang, Michael Thoss
article
Chemical Physics, Elsevier, 2010, 370 (1-3), pp.78-86. ⟨10.1016/j.chemphys.2010.02.027⟩
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Quantum grow—A quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings
auteur
Oded Godsi, Michael A. Collins, Uri Peskin
article
Journal of Chemical Physics, American Institute of Physics, 2010, 132 (12), pp.124106. ⟨10.1063/1.3364817⟩
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titre
First Principles Quantum Dynamical Investigation Provides Evidence for the Role of Polycyclic Aromatic Hydrocarbon Radical Cations in Interstellar Physics
auteur
V. Sivaranjana Reddy, S. Ghanta, S. Mahapatra
article
Physical Review Letters, American Physical Society, 2010, 104 (11), pp.111102. ⟨10.1103/PhysRevLett.104.111102⟩
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Quantum dynamics of the H+CH4→H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates
auteur
Gerd Schiffel, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2010, 132 (8), pp.084103. ⟨10.1063/1.3304920⟩
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titre
Interspecies tunneling in one-dimensional Bose mixtures
auteur
Anika Pflanzer, Sascha Zöllner, Peter Schmelcher
article
Physical Review A, American Physical Society, 2010, 81 (2), pp.023612. ⟨10.1103/PhysRevA.81.023612⟩
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titre
General mapping for bosonic and fermionic operators in Fock space
auteur
Alexej Streltsov, Ofir Alon, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2010, 81 (2), pp.022124. ⟨10.1103/PhysRevA.81.022124⟩
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titre
Exact decay and tunnelling dynamics of interacting few-boson systems
auteur
Axel Lode, Alexej Streltsov, Ofir Alon, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2010, 43 (2), pp.029802-029802. ⟨10.1088/0953-4075/43/2/029802⟩
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2009

titre
Material-barrier tunnelling in one-dimensional few-boson mixtures
auteur
Anika Pflanzer, Sascha Zöllner, Peter Schmelcher
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2009, 42 (23), pp.231002. ⟨10.1088/0953-4075/42/23/231002⟩
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titre
Vibronic Transitions and Quantum Dynamics in Molecular Oligomers: A Theoretical Analysis with an Application to Aggregates of Perylene Bisimides
auteur
J. Seibt, T. Winkler, K. Renziehausen, V. Dehm, F. Würthner, Hans-Dieter Meyer, V. Engel
article
Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (48), pp.13475-13482. ⟨10.1021/jp904892v⟩
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titre
Correlated few-electron dynamics in intense laser fields
auteur
Suren Sukiasyan, Chris Mcdonald, Cole van Vlack, Carlos Destefani, Charles Varin, Misha Ivanov, Thomas Brabec
article
Chemical Physics, Elsevier, 2009, 366 (1-3), pp.37-45. ⟨10.1016/j.chemphys.2009.10.001⟩
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titre
Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde
auteur
Thorsten Hammer, Maurício D. Coutinho-Neto, Alexandra Viel, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (22), pp.4109-1-13. ⟨10.1063/1.3272610⟩
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titre
Exact Quantum Dynamics of a Bosonic Josephson Junction
auteur
Kaspar Sakmann, Alexej Streltsov, Ofir Alon, L. S. Cederbaum
article
Physical Review Letters, American Physical Society, 2009, 103 (22), pp.220601. ⟨10.1103/PhysRevLett.103.220601⟩
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titre
Generalized filtering of laser fields in optimal control theory: application to symmetry filtering of quantum gate operations
auteur
Markus Schröder, Alex Brown
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2009, 11 (10), pp.105031. ⟨10.1088/1367-2630/11/10/105031⟩
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titre
Scattering of an attractive Bose-Einstein condensate from a barrier: Formation of quantum superposition states
auteur
Alexej Streltsov, Ofir Alon, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2009, 80 (4), pp.043616. ⟨10.1103/PhysRevA.80.043616⟩
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titre
Erratum: “Rotational excitations in para-H2+para-H2 collisions: Full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces” [J. Chem. Phys. 128, 064305 (2008)]
auteur
Frank Otto, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (4), pp.049901. ⟨10.1063/1.3185353⟩
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titre
Realization of the CNOT quantum gate operation in six-dimensional ammonia using the OCT-MCTDH approach
auteur
Markus Schröder, Alex Brown
article
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (3), pp.034101. ⟨10.1063/1.3168438⟩
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titre
Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues.
auteur
Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2009, 131, pp.034308. ⟨10.1063/1.3183166⟩
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titre
Nonadiabatic Quantum Dynamics and Laser Control of Br 2 in Solid Argon †
auteur
A. Accardi, A. Borowski, Oliver Kühn
article
Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (26), pp.7491-7498. ⟨10.1021/jp900551n⟩
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titre
Binding between two-component bosons in one dimension
auteur
Emmerich Tempfli, Sascha Zöllner, Peter Schmelcher
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2009, 11 (7), pp.073015. ⟨10.1088/1367-2630/11/7/073015⟩
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titre
Signatures of bound-state-assisted nonsequential double ionization
auteur
Suren Sukiasyan, Chris Mcdonald, Cole van Vlack, Carlos Destefani, Thomas Fennel, Misha Ivanov, Thomas Brabec
article
Physical Review A, American Physical Society, 2009, 80 (1), pp.013412. ⟨10.1103/PhysRevA.80.013412⟩
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Erratum: ''Classical and quantum studies of the photodissociation of a HX (X=Cl, F) molecule adsorbed on ice'' [J. Chem. Phys. 127, 164717 (2007)]
auteur
Sylvain Woittequand, Denis Duflot, Maurice Monnerville, Brigitte Pouilly, Céline Toubin, Stéphane Briquez, H.-D. Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2009, 131, pp.9905. ⟨10.1063/1.3183958⟩
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titre
Full Dimensional (15D) Quantum-Dynamical Simulation of the Protonated Water-Dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero-point-energy, vibrationally excited states and infrared spectrum.
auteur
Oriol Vendrell, Michael Brill, Fabien Gatti, David Lauvergnat, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2009, pp.234305. ⟨10.1063/1.3152488⟩
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titre
Multielectron Correlation in High-Harmonic Generation: A 2D Model Analysis
auteur
Suren Sukiasyan, Chris Mcdonald, Carlos Destefani, Misha Yu. Ivanov, Thomas Brabec
article
Physical Review Letters, American Physical Society, 2009, 102 (22), pp.223002. ⟨10.1103/PhysRevLett.102.223002⟩
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titre
Efficient generation and properties of mesoscopic quantum superposition states in an attractive Bose–Einstein condensate threaded by a potential barrier
auteur
Alexej Streltsov, Ofir Alon, L. S. Cederbaum
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2009, 42 (9), pp.091004. ⟨10.1088/0953-4075/42/9/091004⟩
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titre
Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach
auteur
Fabien Gatti, Christophe Iung
article
Physics Reports, Elsevier, 2009, 484, pp.1. ⟨10.1016/j.physrep.2009.05.003⟩
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titre
Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH 4 Reaction Rate †
auteur
Stefan Andersson, Gunnar Nyman, Andri Arnaldsson, Uwe Manthe, Hannes Jónsson
article
Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (16), pp.4468-4478. ⟨10.1021/jp811070w⟩
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titre
Nuclear dynamics during the resonant Auger decay of water molecules
auteur
Matthis Eroms, Oriol Vendrell, Martin Jungen, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 2009, 130 (15), pp.154307. ⟨10.1063/1.3117902⟩
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titre
Multidimensional Quantum Dynamics: MCTDH Theory and Applications
auteur
Hans-Dieter Meyer, Fabien Gatti, Graham A. Worth
article
Wiley-VCH, pp.408, 2009
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titre
Electronic nonadiabatic interactions and ultrafast internal conversion in phenylacetylene radical cation
auteur
V. Sivaranjana Reddy, S. Mahapatra
article
Journal of Chemical Physics, American Institute of Physics, 2009, 130 (12), pp.124303. ⟨10.1063/1.3089870⟩
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titre
Exact decay and tunnelling dynamics of interacting few-boson systems
auteur
Axel Lode, Alexej Streltsov, Ofir Alon, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2009, 42 (4), pp.044018. ⟨10.1088/0953-4075/42/4/044018⟩
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titre
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach
auteur
Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2009, 130 (5), pp.054109. ⟨10.1063/1.3069655⟩
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titre
Many-body theory for systems with particle conversion: Extending the multiconfigurational time-dependent Hartree method
auteur
Ofir Alon, Alexej Streltsov, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2009, 79 (2), pp.022503. ⟨10.1103/PhysRevA.79.022503⟩
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titre
Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation
auteur
Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
article
Angewandte Chemie (English Edition), John Wiley & Sons, 2009, 48, pp.352. ⟨10.1002/anie.200804646⟩
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titre
Build-up of coherence between initially-independent subsystems: The case of Bose–Einstein condensates
auteur
Ofir Alon, Alexej Streltsov, L. S. Cederbaum
article
Modern Physics Letters A, World Scientific Publishing, 2009, 373 (3), pp.301-304. ⟨10.1016/j.physleta.2008.11.037⟩
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titre
The Multiconfigurational Time-Dependent Hartree Method for Identical Particles and Mixtures Thereof
auteur
Ofir Alon, Alexej Streltsov, L. S. Cederbaum
article
Multidimensional Quantum Dynamics: MCTDH Theory and Applications, Wiley-VCH Verlag GmbH & Co. KGaA, pp.185-207, 2009, ⟨10.1002/9783527627400.ch17⟩
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titre
The Jahn–Teller and pseudo-Jahn–Teller effects in the low-lying electronic states of 1,3,5-trifluorobenzene radical cation
auteur
T. Mondal, S. Mahapatra
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11 (46), pp.10867. ⟨10.1039/B913342A⟩
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titre
Multiconfiguration time-dependent Hartree and classical dynamics studies of the photodissociation of HF and HCl molecules adsorbed on ice: Extension to three dimensions
auteur
Sylvain Woittequand, Céline Toubin, Maurice Monnerville, Stéphane Briquez, Brigitte Pouilly, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (19), pp.194303. ⟨10.1063/1.3263605⟩
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2008

titre
Vibrational signatures of hydrogen bonding in the protonated ammonia clusters NH4+(NH3)1−4
auteur
Yonggang Yang, Oliver Kühn, G. Santambrogio, D. Goebbert, K. Asmis
article
Journal of Chemical Physics, American Institute of Physics, 2008, 129 (22), pp.224302. ⟨10.1063/1.3028211⟩
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titre
Computation of vibrational energy levels of Fluoroform using the MCTDH method.
auteur
Loic Joubert Doriol, Fabien Gatti, Christophe Iung, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2008, 129, pp.224109. ⟨10.1063/1.3020716⟩
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titre
Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field
auteur
Falk Richter, Gauthier Pasin, Christophe Iung, Fabien Gatti, Céline Léonard, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2008, 129 (14), ⟨10.1063/1.2991411⟩
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titre
Complex Dynamics at Conical Intersections: Vibronic Spectra and Ultrafast Decay of Electronically Excited Trifluoroacetonitrile Radical Cation
auteur
T. Mondal, S. Mahapatra
article
Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (36), pp.8215-8225
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Multistate vibronic interactions in difluorobenzene radical cations. II. Quantum dynamical simulations
auteur
Shirin Faraji, Hans-Dieter Meyer, Horst Köppel
article
Journal of Chemical Physics, American Institute of Physics, 2008, 129 (7), pp.074311. ⟨10.1063/1.2958918⟩
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Variational quantum approaches for computing vibrational energies of polyatomic molecules
auteur
Joël Bowman, Tucker Carrington, Hans-Dieter Meyer
article
Molecular Physics, Taylor & Francis, 2008, 106 (16-18), pp.2145-2182. ⟨10.1080/00268970802258609⟩
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Reduced density matrices and coherence of trapped interacting bosons
auteur
Kaspar Sakmann, Alexej Streltsov, Ofir Alon, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2008, 78 (2), pp.023615. ⟨10.1103/PhysRevA.78.023615⟩
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A Full-Dimensional Quantum Dynamical Study of the Vibrational Ground State of H 3 O 2 – and its Isotopomers
auteur
Yonggang Yang, Oliver Kühn
article
Zeitschrift für Physikalische Chemie, Oldenbourg Verlag, 2008, 222 (8-9), pp.1375-1387. ⟨10.1524/zpch.2008.5396⟩
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Tunneling dynamics of a few bosons in a double well
auteur
Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
article
Physical Review A, American Physical Society, 2008, 78 (1), pp.013621. ⟨10.1103/PhysRevA.78.013621⟩
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titre
Composite fermionization of one-dimensional Bose-Bose mixtures
auteur
Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
article
Physical Review A, American Physical Society, 2008, 78 (1), pp.013629. ⟨10.1103/PhysRevA.78.013629⟩
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titre
Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics
auteur
Graham A. Worth, Hans-Dieter Meyer, Horst Köppel, L. S. Cederbaum, Irene Burghardt
article
International Reviews in Physical Chemistry, Taylor & Francis, 2008, 27 (3), pp.569-606. ⟨10.1080/01442350802137656⟩
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Revealing Anharmonic Couplings and Energy Relaxation in DNA Oligomers by Ultrafast Infrared Spectroscopy
auteur
K. Heyne, G. M. Krishnan, Oliver Kühn
article
Journal of Physical Chemistry B, American Chemical Society, 2008, 112 (26), pp.7909-7915. ⟨10.1021/jp711262y⟩
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Vibronic dynamics in the low-lying coupled electronic states of methyl cyanide radical cation
auteur
S. Ghanta, S. Mahapatra
article
Chemical Physics, Elsevier, 2008, 347 (1-3), pp.97-109. ⟨10.1016/j.chemphys.2007.10.029⟩
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titre
Quantum dynamics through conical intersections in macrosystems: Combining effective modes and time-dependent Hartree
auteur
Mathias Basler, Etienne Gindensperger, Hans-Dieter Meyer, L. S. Cederbaum
article
Chemical Physics, Elsevier, 2008, 347 (1-3), pp.78-96. ⟨10.1016/j.chemphys.2007.09.047⟩
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Nonadiabatic quantum dynamics of Br2 in solid Ar: A four-dimensional study of the B to C state predissociation
auteur
A. Borowski, Oliver Kühn
article
Chemical Physics, Elsevier, 2008, 347 (1-3), pp.523-530. ⟨10.1016/j.chemphys.2007.10.023⟩
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Frequency dispersed transient absorption spectra of dissolved perylene: A case study using the density matrix version of the MCTDH method
auteur
Ben Brüggemann, Petter Persson, Hans-Dieter Meyer, Volkhard May
article
Chemical Physics, Elsevier, 2008, 347 (1-3), pp.152-165. ⟨10.1016/j.chemphys.2007.11.001⟩
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titre
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
auteur
Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2008, 128 (16), pp.164116. ⟨10.1063/1.2902982⟩
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Photostability of electronically excited polyacenes: A case study of vibronic coupling in the naphthalene radical cation
auteur
V. Sivaranjana Reddy, S. Mahapatra
article
Journal of Chemical Physics, American Institute of Physics, 2008, 128 (9), pp.091104. ⟨10.1063/1.2885727⟩
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titre
Multiconfigurational time-dependent Hartree method for bosons: Many-body dynamics of bosonic systems
auteur
Ofir Alon, Alexej Streltsov, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2008, 77 (3), pp.033613. ⟨10.1103/PhysRevA.77.033613⟩
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titre
The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations
auteur
Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2008, 128 (6), pp.064108. ⟨10.1063/1.2829404⟩
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titre
Rotational excitations in para-H2+para-H2 collisions: Full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces
auteur
Frank Otto, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2008, 128, pp.064305. ⟨10.1063/1.2826379⟩
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titre
Few-Boson Dynamics in Double Wells: From Single-Atom to Correlated Pair Tunneling
auteur
Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
article
Physical Review Letters, American Physical Society, 2008, 100 (4), pp.040401. ⟨10.1103/PhysRevLett.100.040401⟩
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Fragmented Metastable States Exist in an Attractive Bose-Einstein Condensate for Atom Numbers Well above the Critical Number of the Gross-Pitaevskii Theory
auteur
L. S. Cederbaum, Alexej Streltsov, Ofir Alon
article
Physical Review Letters, American Physical Society, 2008, 100 (4), pp.040402. ⟨10.1103/PhysRevLett.100.040402⟩
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A proton between two waters: insight from full-dimensional quantum-dynamics simulations of the [H2O–H–OH2]+ cluster
auteur
Oriol Vendrell, Hans-Dieter Meyer
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2008, 10 (32), pp.4692. ⟨10.1039/B807317A⟩
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Implementation of an iterative algorithm for optimal control of molecular dynamics into MCTDH
auteur
Markus Schröder, José-Luis Carreón-Macedo, Alex Brown
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2008, 10 (6), pp.850-856. ⟨10.1039/b714821f⟩
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Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates
auteur
Alexandra Viel, Wolfgang Eisfeld, Christian R. Evenhuis, Uwe Manthe
article
Chemical Physics, Elsevier, 2008, 347 (1-3), pp.331-339. ⟨10.1016/j.chemphys.2007.10.001⟩
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Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field
auteur
G. Pasin, C. Iung, F. Gatti, F. Richter, Céline Léonard, H.-D. Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2008, 129 (14), pp.144304. ⟨10.1063/1.2991411⟩
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2007

titre
Multiconfigurational time-dependent Hartree method for mixtures consisting of two types of identical particles
auteur
Ofir Alon, Alexej Streltsov, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2007, 76 (6), pp.062501. ⟨10.1103/PhysRevA.76.062501⟩
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titre
Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field
auteur
Falk Richter, Fabien Gatti, Céline Léonard, Frederic Le Quere, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2007, 127, pp.164315. ⟨10.1063/1.2784553⟩
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Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice
auteur
Sylvain Woittequand, Denis Duflot, Maurice Monnerville, Brigitte Pouilly, Céline Toubin, Stéphane Briquez, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2007, 127 (16), pp.164717. ⟨10.1063/1.2799519⟩
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titre
Unified view on multiconfigurational time propagation for systems consisting of identical particles
auteur
Ofir Alon, Alexej Streltsov, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 2007, 127 (15), pp.154103. ⟨10.1063/1.2771159⟩
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Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators
auteur
Christian R. Evenhuis, Gunnar Nyman, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2007, 127 (14), pp.144302. ⟨10.1063/1.2779034⟩
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titre
Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach
auteur
Ian Craig, Michael Thoss, Haobin Wang
article
Journal of Chemical Physics, American Institute of Physics, 2007, 127 (14), pp.144503. ⟨10.1063/1.2772265⟩
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titre
Correlated electron-nuclear dynamics in ultrafast photoinduced electron-transfer reactions at dye-semiconductor interfaces
auteur
Michael Thoss, Ivan Kondov, Haobin Wang
article
Physical Review B : Condensed matter and materials physics, American Physical Society, 2007, 76 (15), pp.153313. ⟨10.1103/PhysRevB.76.153313⟩
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titre
Quantum Dynamical Simulation of Electron-Transfer Reactions in an Anharmonic Environment †
auteur
Haobin Wang, Michael Thoss
article
Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (41), pp.10369-10375. ⟨10.1021/jp072367x⟩
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titre
Thermochemistry and Accurate Quantum Reaction Rate Calculations for H 2 /HD/D 2 + CH 3 †
auteur
Gunnar Nyman, Rob van Harrevelt, Uwe Manthe
article
Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (41), pp.10331-10337. ⟨10.1021/jp071892t⟩
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titre
Multidimensional wave packet dynamics in polypeptides: Coupled amide-exciton chain-vibrational motion in an α-helix
auteur
Dmitry Tsivlin, Volkhard May
article
Chemical Physics, Elsevier, 2007, 338 (2-3), pp.150-159. ⟨10.1016/j.chemphys.2007.03.010⟩
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titre
Quantum dynamics of two bosons in an anharmonic trap: Collective versus internal excitations
auteur
Christian Matthies, Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
article
Physical Review A, American Physical Society, 2007, 76 (2), pp.023602. ⟨10.1103/PhysRevA.76.023602⟩
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Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems: First-Principles Description and Application to Coumarin 343−TiO 2
auteur
Ivan Kondov, Martin Čížek, Claudia Benesch, Haobin Wang, Michael Thoss
article
Journal of Physical Chemistry C, American Chemical Society, 2007, 111 (32), pp.11970-11981. ⟨10.1021/jp072217m⟩
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titre
Photodissociation of a HCl molecule adsorbed on ice at T=210K
auteur
Sylvain Woittequand, Céline Toubin, Maurice Monnerville, Brigitte Pouilly, Stéphane Briquez, Sylvain Picaud
article
Surface Science, Elsevier, 2007, 601 (14), pp.3034-3041. ⟨10.1016/j.susc.2007.05.006⟩
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titre
Role of Excited States in the Splitting of a Trapped Interacting Bose-Einstein Condensate by a Time-Dependent Barrier
auteur
Alexej Streltsov, Ofir Alon, L. S. Cederbaum
article
Physical Review Letters, American Physical Society, 2007, 99 (3), pp.030402. ⟨10.1103/PhysRevLett.99.030402⟩
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On the Jahn–Teller and pseudo-Jahn–Teller effects in the photoelectron spectrum of cyclopropane
auteur
T. S. Venkatesan, S. Mahapatra, H. Köppel, L. S. Cederbaum
article
Journal of Molecular Structure, Elsevier, 2007, 838 (1-3), pp.100-106. ⟨10.1016/j.molstruc.2007.01.007⟩
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titre
Excitations of few-boson systems in one-dimensional harmonic and double wells
auteur
Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
article
Physical Review A, American Physical Society, 2007, 75 (4), pp.043608. ⟨10.1103/PhysRevA.75.043608⟩
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Multimode Jahn−Teller and Pseudo-Jahn−Teller Interactions in the Cyclopropane Radical Cation: Complex Vibronic Spectra and Nonradiative Decay Dynamics
auteur
T. S. Venkatesan, S. Mahapatra, Hans-Dieter Meyer, Horst Köppel, L. S. Cederbaum
article
Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (10), pp.1746-1761. ⟨10.1021/jp0668347⟩
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titre
Accurate quantum calculations of the reaction rates for H∕D+CH4
auteur
Rob van Harrevelt, Gunnar Nyman, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2007, 126 (8), pp.084303. ⟨10.1063/1.2464102⟩
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titre
Vibronic interactions in the photodetachment spectroscopy of phenide anion
auteur
V. Sivaranjana Reddy, T. S. Venkatesan, S. Mahapatra
article
Journal of Chemical Physics, American Institute of Physics, 2007, 126 (7), pp.074306. ⟨10.1063/1.2434978⟩
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Geometric H/D Isotope Effects and Cooperativity of the Hydrogen Bonds in Porphycene
auteur
Mohamed F. Shibl, Mariusz Pietrzak, Hans-Heinrich Limbach, Oliver Kühn
article
ChemPhysChem, Wiley-VCH Verlag, 2007, 8 (2), pp.315-321. ⟨10.1002/cphc.200600511⟩
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titre
Identifying adenine–thymine base pairing by anharmonic analysis of the hydrogen-bonded NH stretching vibrations
auteur
G.M. Krishnan, Oliver Kühn
article
Chemical Physics Letters, Elsevier, 2007, 435 (1-3), pp.132-135. ⟨10.1016/j.cplett.2006.12.072⟩
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titre
Thermal Rate Constants for Polyatomic Reactions: First Principles Quantum Theory
auteur
Fermín Huarte-Larrañaga, Uwe Manthe
article
Zeitschrift für Physikalische Chemie, Oldenbourg Verlag, 2007, 221 (2), pp.171-213. ⟨10.1524/zpch.2007.221.2.171⟩
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titre
Hierarchy of effective modes for the dynamics through conical intersections in macrosystems
auteur
Etienne Gindensperger, Horst Köppel, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 2007, 126 (3), pp.034106. ⟨10.1063/1.2426342⟩
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titre
Dissociative electron attachment to the H 2 O molecule. II. Nuclear dynamics on coupled electronic surfaces within the local complex potential model
auteur
Daniel Haxton, T. Rescigno, C. Mccurdy
article
Physical Review A, American Physical Society, 2007, 75 (1), pp.012711. ⟨10.1103/PhysRevA.75.012711⟩
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titre
Dynamics and Infrared Spectroscopy of the ProtonatedWater Dimer
auteur
Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
article
Angewandte Chemie, Wiley-VCH Verlag, 2007, 46, pp.6918. ⟨10.1002/anie.200702201⟩
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titre
Dynamik und Infrarotspektroskopie des protonierten Wasser- Dimers
auteur
Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
article
Angewandte Chemie, Wiley-VCH Verlag, 2007, 119, pp.7043. ⟨10.1002/ange.200702201⟩
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titre
Multidimensional Quantum Dynamical Study of â-Hydrogen Transfer in a Cationic Rhodium Complex
auteur
Maik Bittner, Horst Köppel, Fabien Gatti
article
Journal of Physical Chemistry A, American Chemical Society, 2007, 111, pp.2407. ⟨10.1021/jp0668955⟩
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titre
Photoinduced nonadiabatic dynamics of ethene: Six-dimensional wave packet propagations using two different approximations of the kinetic energy operator
auteur
Michael Brill, Fabien Gatti, David Lauvergnat, Hans-Dieter Meyer
article
Chemical Physics, Elsevier, 2007, 338, pp.186. ⟨10.1016/j.chemphys.2007.04.002⟩
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titre
Rovibrational energy transfer in ortho-H2 + para-H2 collisions
auteur
A. N. Panda, Frank Otto, H.-D. Meyer, Fabien Gatti
article
Journal of Chemical Physics, American Institute of Physics, 2007, 127, pp.114310. ⟨10.1063/1.2776266⟩
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titre
Theoretical investigation of highly excited vibrational states in DFCO: Calculation of the out-of-plane bending states and simulation of the intramolecular vibrational energy redistribution
auteur
Gauthier Pasin, Christophe Iung, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2007, 126, pp.024302. ⟨10.1063/1.2402920⟩
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titre
Full Dimensional (15D) Quantum-Dynamical Simulation of the Protonated Water-Dimer I: Hamiltonian Setup and Analysis of the Ground Vibrational State.
auteur
Oriol Vendrell, Fabien Gatti, D. Lauvergnat, H.-D. Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2007, 127, pp.184302. ⟨10.1063/1.2787588⟩
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titre
Full Dimensional (15D) Quantum-Dynamical Simulation of the Protonated Water-Dimer II: Infrared Spectrum and Vibrational Dynamics.
auteur
Oriol Vendrell, Fabien Gatti, H.-D. Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2007, 127, pp.184303. ⟨10.1063/1.2787596⟩
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The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination
auteur
Alexandra Viel, Maurício D. Coutinho-Neto, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2007, 126 (2), pp.024308. ⟨10.1063/1.2406074⟩
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2006

titre
Self-trapping of the N–H vibrational mode in α-helical polypeptides
auteur
Dmitry Tsivlin, Volkhard May
article
Journal of Chemical Physics, American Institute of Physics, 2006, 125 (22), pp.224902. ⟨10.1063/1.2402171⟩
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titre
Correlations in ultracold trapped few-boson systems: Transition from condensation to fermionization
auteur
Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
article
Physical Review A, American Physical Society, 2006, 74 (6), pp.063611. ⟨10.1103/PhysRevA.74.063611⟩
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titre
Calculation of reactive flux correlation functions for systems in a condensed phase environment: A multilayer multiconfiguration time-dependent Hartree approach
auteur
Haobin Wang, David Skinner, Michael Thoss
article
Journal of Chemical Physics, American Institute of Physics, 2006, 125 (17), pp.174502. ⟨10.1063/1.2363195⟩
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titre
Ultracold few-boson systems in a double-well trap
auteur
Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
article
Physical Review A, American Physical Society, 2006, 74 (5), ⟨10.1103/PhysRevA.74.053612⟩
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titre
On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion
auteur
Uwe Manthe
article
Chemical Physics, Elsevier, 2006, 329 (1-3), pp.168-178. ⟨10.1016/j.chemphys.2006.05.028⟩
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titre
Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations
auteur
A. Hellman, E. Baerends, M. Biczysko, T. Bligaard, C. Christensen, C. Clary, S. Dahl, Rob van Harrevelt, Karoliina Honkala, H. Jonsson, Geert-Jan Kroes, M. Luppi, Uwe Manthe, K. Nørskov, A. Olsen, J. Rossmeisl, E. Skúlason, C. Tautermann, A. Varandas, K. Vincent
article
Journal of Physical Chemistry B, American Chemical Society, 2006, 110 (36), pp.17719-17735. ⟨10.1021/jp056982h⟩
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titre
Femtosecond laser pulse control of multidimensional vibrational dynamics: Computational studies on the pyrazine molecule
auteur
Luxia Wang, Hans-Dieter Meyer, Volkhard May
article
Journal of Chemical Physics, American Institute of Physics, 2006, 125 (1), pp.014102. ⟨10.1063/1.2208611⟩
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titre
General variational many-body theory with complete self-consistency for trapped bosonic systems
auteur
Alexej Streltsov, Ofir Alon, L. S. Cederbaum
article
Physical Review A, American Physical Society, 2006, 73 (6), pp.063626. ⟨10.1103/PhysRevA.73.063626⟩
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titre
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4→H2+CH3 reaction
auteur
Tao Wu, Hans-Joachim Werner, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2006, 124 (16), pp.164307. ⟨10.1063/1.2189223⟩
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titre
Short-time dynamics through conical intersections in macrosystems. I. Theory: Effective-mode formulation
auteur
Etienne Gindensperger, Irene Burghardt, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 2006, 124 (14), pp.144103. ⟨10.1063/1.2183304⟩
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titre
Vibrational excitons in α-helical polypeptides: Multiexciton self-trapping and related infrared transient absorption
auteur
Dmitry Tsivlin, Hans-Dieter Meyer, Volkhard May
article
Journal of Chemical Physics, American Institute of Physics, 2006, 124 (13), pp.134907. ⟨10.1063/1.2180247⟩
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titre
Quantum dynamical simulation of ultrafast molecular processes in the condensed phase
auteur
Michael Thoss, Haobin Wang
article
Chemical Physics, Elsevier, 2006, 322 (1-2), pp.210-222. ⟨10.1016/j.chemphys.2005.07.011⟩
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titre
Multiconfiguration time-dependent Hartree method applied to molecular dissociation on surfaces: H2+Pt(111)
auteur
Cédric Crespos, Hans-Dieter Meyer, C. Mowrey, Geert-Jan Kroes
article
Journal of Chemical Physics, American Institute of Physics, 2006, 124 (7), pp.074706. ⟨10.1063/1.2171246⟩
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titre
Quantum-mechanical evaluation of the Boltzmann operator in correlation functions for large molecular systems: A multilayer multiconfiguration time-dependent Hartree approach
auteur
Haobin Wang, Michael Thoss
article
Journal of Chemical Physics, American Institute of Physics, 2006, 124 (3), pp.034114. ⟨10.1063/1.2161178⟩
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titre
Polyspherical Parametrization of an N-Atom System: Principles and Applications
auteur
Christophe Iung, Fabien Gatti
article
International Journal of Quantum Chemistry, Wiley, 2006, 106, pp.130. ⟨10.1002/qua.20728⟩
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titre
Calculation and selective population of vibrational levels with the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm
auteur
Hans-Dieter Meyer, Frédéric Le Quéré, Céline Léonard, Fabien Gatti
article
Chemical Physics, Elsevier, 2006, 329, pp.179. ⟨10.1016/j.chemphys.2006.06.002⟩
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titre
Novel perspectives in quantum dynamics
auteur
Fabien Gatti
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2006, 116, pp.60. ⟨10.1007/s00214-005-0023-y⟩
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titre
Theoretical investigation of intramolecular vibrational energy redistribution in highly excited HFCO
auteur
Gauthier Pasin, Fabien Gatti, Christophe Iung, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2006, 124, pp.194304. ⟨10.1063/1.2192499⟩
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titre
Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation
auteur
Alexandra Viel, Wolfgang Eisfeld, Stefanie Neumann, Wolfgang Domcke, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2006, 124 (21), pp.214306. ⟨10.1063/1.2202316⟩
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2005

titre
Simulation of a complex spectrum: Interplay of five electronic states and 21 vibrational degrees of freedom in C5H4+
auteur
Andreas Markmann, Graham A. Worth, S. Mahapatra, Hans-Dieter Meyer, Horst Köppel, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 2005, 123 (20), pp.204310. ⟨10.1063/1.2104531⟩
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titre
Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach
auteur
Fermín Huarte-Larrañaga, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2005, 123 (20), pp.204114. ⟨10.1063/1.2132273⟩
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titre
Rotational excitation cross sections of para-H2 plus para-H2 collisions. A full-dimensional wave-packet propagation study using an exact form of the kinetic energy
auteur
Fabien Gatti, Frank Otto, Suren Sukiasyan, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2005, 123, pp.174311. ⟨10.1063/1.2085167⟩
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titre
Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations
auteur
Rob van Harrevelt, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2005, 123 (12), pp.124706. ⟨10.1063/1.2043027⟩
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titre
N -electron giant dipole states in crossed electric and magnetic fields
auteur
Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
article
Physical Review A, American Physical Society, 2005, 72 (3), pp.033416. ⟨10.1103/PhysRevA.72.033416⟩
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titre
Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations
auteur
Rob van Harrevelt, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2005, 123 (6), pp.064106. ⟨10.1063/1.1995692⟩
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titre
Multi-electron giant dipole resonances of atoms in crossed electric and magnetic fields
auteur
Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
article
EPL - Europhysics Letters, European Physical Society/EDP Sciences/Società Italiana di Fisica/IOP Publishing, 2005, 71 (3), pp.373-379. ⟨10.1209/epl/i2005-10090-6⟩
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titre
The all-Cartesian reaction plane Hamiltonian: Formulation and application to the H-atom transfer in tropolone
auteur
Kai Giese, Oliver Kühn
article
Journal of Chemical Physics, American Institute of Physics, 2005, 123 (5), pp.054315. ⟨10.1063/1.1978869⟩
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titre
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations
auteur
Rob van Harrevelt, Karoliina Honkala, Jens Nørskov, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2005, 122 (23), pp.234702. ⟨10.1063/1.1927513⟩
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titre
Wave packet study of the UV photodissociation of the Ar2HBr complex
auteur
Brigitte Pouilly, Maurice Monnerville, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2005, 122, pp.184313. ⟨10.1063/1.1891725⟩
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titre
Photodissociation of a HCl molecule adsorbed on ice
auteur
Sylvain Woittequand, Céline Toubin, Brigitte Pouilly, Maurice Monnerville, Stéphane Briquez, Hans-Dieter Meyer
article
Chemical Physics Letters, Elsevier, 2005, 406 (1-3), pp.202-209. ⟨10.1016/j.cplett.2005.02.101⟩
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titre
Dynamical hydrogen atom tunneling in dichlorotropolone: A combined quantum, semiclassical, and classical study
auteur
Kai Giese, H. Ushiyama, K. Takatsuka, Oliver Kühn
article
Journal of Chemical Physics, American Institute of Physics, 2005, 122 (12), pp.124307. ⟨10.1063/1.1861888⟩
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titre
Proton conduction along a chain of water molecules. Development of a linear model and quantum dynamical investigations using the multiconfiguration time-dependent Hartree method
auteur
Oriol Vendrell, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2005, 122 (10), pp.104505
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titre
Dynamics of excited molecular states
auteur
Hans-Dieter Meyer
article
Journal of Physics: Conference Series, IOP Publishing, 2005, 4, pp.66-73. ⟨10.1088/1742-6596/4/1/009⟩
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titre
Multidimensional vibrational quantum dynamics of CO–heme compounds: ultrafast IVR mediated Fe–CO bond-breaking after CO excitation?
auteur
Oliver Kühn
article
Chemical Physics Letters, Elsevier, 2005, 402 (1-3), pp.48-53. ⟨10.1016/j.cplett.2004.12.012⟩
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2004

titre
First-Principles Theory for the H + CH4 -> H2 + CH3 Reaction
auteur
Tao Wu, Hans-Joachim Werner, Uwe Manthe
article
Science, American Association for the Advancement of Science, 2004, 306 (5705), pp.2227-2229. ⟨10.1126/science.1104085⟩
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titre
Multidimensional density operator propagations in open systems: Model studies on vibrational relaxations and surface sticking processes
auteur
Christoph Cattarius, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2004, 121 (19), pp.9283-9296
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titre
Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach
auteur
Rob van Harrevelt, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2004, 121 (12), pp.5623-5628. ⟨10.1063/1.1782811⟩
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titre
Theoretical study of excitations in furan: Spectra and molecular dynamics
auteur
E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, H. Köppel, J. Schirmer, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 2004, 121 (10), pp.4585-4598. ⟨10.1063/1.1780160⟩
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titre
Multi-mode–multi-state quantum dynamics of key five-membered heterocycles: spectroscopy and ultrafast internal conversion
auteur
H. Köppel, E. V. Gromov, A. B. Trofimov
article
Chemical Physics, Elsevier, 2004, 304 (1-2), pp.35-49. ⟨10.1016/j.chemphys.2004.04.019⟩
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titre
Intramolecular vibrational energy redistribution in toluene: a nine-dimensional quantum mechanical study using the MCTDH algorithm
auteur
Fabien Gatti, Hans-Dieter Meyer
article
Chemical Physics, Elsevier, 2004, 304 (1-2), pp.3-15. ⟨10.1016/j.chemphys.2004.06.006⟩
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titre
Ultrafast wave packet dynamics of an intramolecular hydrogen transfer system: from vibrational motion to reaction control
auteur
M. Petković, Oliver Kühn
article
Chemical Physics, Elsevier, 2004, 304 (1-2), pp.91-102. ⟨10.1016/j.chemphys.2004.06.010⟩
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titre
Theoretical study of ultrafast heterogeneous electron transfer reactions at dye–semiconductor interfaces
auteur
Michael Thoss, Ivan Kondov, Haobin Wang
article
Chemical Physics, Elsevier, 2004, 304 (1-2), pp.169-181. ⟨10.1016/j.chemphys.2004.06.008⟩
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titre
Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)
auteur
Rob van Harrevelt, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2004, 121 (8), pp.3829-3835. ⟨10.1063/1.1775785⟩
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titre
Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark: HCN -> CNH isomerization
auteur
Benjamin Lasorne, Fabien Gatti, Ezinvi Baloitcha, Hans-Dieter Meyer, Michèle Desouter-Lecomte
article
Journal of Chemical Physics, American Institute of Physics, 2004, 121 (2), pp.644-654. ⟨10.1063/1.1760713⟩
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titre
Dynamics of dissociative attachment of electrons to water through the B 1 2 metastable state of the anion
auteur
Daniel Haxton, Zhiyong Zhang, Hans-Dieter Meyer, T. Rescigno, C. Mccurdy
article
Physical Review A, American Physical Society, 2004, 69 (6), pp.062714. ⟨10.1103/PhysRevA.69.062714⟩
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titre
Intramolecular vibrational energy redistribution in the highly excited fluoroform molecule: A quantum mechanical study using the multiconfiguration time-dependent Hartree algorithm
auteur
Christophe Iung, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2004, 120 (15), pp.6992-6998. ⟨10.1063/1.1668639⟩
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titre
A study of the mode-selective trans–cis isomerization in HONO using ab initio methodology
auteur
Falk Richter, Majdi Hochlaf, Pavel Rosmus, Fabien Gatti, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2004, 120 (3), pp.1306 - 1317. ⟨10.1063/1.1632471⟩
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titre
Theoretical study of vibrational wave-packet dynamics in electron-transfer systems
auteur
Michael Thoss, Wolfgang Domcke, Haobin Wang
article
Chemical Physics, Elsevier, 2004, 296 (2-3), pp.217-229. ⟨10.1016/j.chemphys.2003.08.029⟩
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titre
The effect of spin–orbit coupling on the thermal rate constant of the H 2 + Cl → H + HCl reaction
auteur
Uwe Manthe, Gabriella Capecchi, Hans-Joachim Werner
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2004, 6 (21), pp.5026-5030. ⟨10.1039/B409587A⟩
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titre
The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations
auteur
Maurício D. Coutinho-Neto, Alexandra Viel, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2004, 121 (19), pp.9207-9210. ⟨10.1063/1.1814356⟩
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titre
Time-dependent wave packet study on trans-cis isomerization of HONO
auteur
Falk Richter, P. Rosmus, F. Gatti, H.-D. Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2004, 120 (13), pp.6072-6084. ⟨10.1063/1.1651051⟩
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titre
Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation
auteur
Alexandra Viel, Robert P. Krawczyk, Uwe Manthe, Wolfgang Domcke
article
Journal of Chemical Physics, American Institute of Physics, 2004, 120 (23), pp.11000-11010. ⟨10.1063/1.1740696⟩
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titre
Effects of higher order Jahn-Teller coupling on the nuclear dynamics
auteur
Alexandra Viel, Wolfgang Eisfeld
article
Journal of Chemical Physics, American Institute of Physics, 2004, 120 (10), pp.4603-4613. ⟨10.1063/1.1646371⟩
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2003

titre
Multidimensional Hydrogen Bond Dynamics in Salicylaldimine: Coherent Nuclear Wave Packet Motion versus Intramolecular Vibrational Energy Redistribution
auteur
M. Petković, Oliver Kühn
article
Journal of Physical Chemistry A, American Chemical Society, 2003, 107 (41), pp.8458-8466. ⟨10.1021/jp035688r⟩
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titre
Modeling of ultrafast electron-transfer processes: Validity of multilevel Redfield theory
auteur
Dassia Egorova, Michael Thoss, Wolfgang Domcke, Haobin Wang
article
Journal of Chemical Physics, American Institute of Physics, 2003, 119 (5), pp.2761-2773. ⟨10.1063/1.1587121⟩
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titre
Multilayer formulation of the multiconfiguration time-dependent Hartree theory
auteur
Haobin Wang, Michael Thoss
article
Journal of Chemical Physics, American Institute of Physics, 2003, 119 (3), pp.1289-1299. ⟨10.1063/1.1580111⟩
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titre
A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4→H2+CH3 reaction
auteur
Tao Wu, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2003, 119 (1), pp.14-23. ⟨10.1063/1.1577328⟩
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titre
Dissipative quantum dynamics of anharmonic oscillators with the multiconfiguration time-dependent Hartree method
auteur
M. Nest, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2003, 119 (1), pp.24-33. ⟨10.1063/1.1576384⟩
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titre
Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method
auteur
Hans-Dieter Meyer, Graham A. Worth
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2003, 109 (5), pp.251-267. ⟨10.1007/s00214-003-0439-1⟩
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titre
Quantum mechanical calculation of the OH+HCl→H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J -shifting results
auteur
Fermín Huarte-Larrañaga, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2003, 118 (18), pp.8261-8267. ⟨10.1063/1.1565108⟩
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titre
Resonant vibrational excitation of CO 2 by electron impact: Nuclear dynamics on the coupled components of the 2 Π u resonance
auteur
C. Mccurdy, W. Isaacs, Hans-Dieter Meyer, T. Rescigno
article
Physical Review A, American Physical Society, 2003, 67 (4), pp.042708. ⟨10.1103/PhysRevA.67.042708⟩
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titre
Theoretical Study of Ultrafast Photoinduced Electron Transfer Processes in Mixed-Valence Systems
auteur
Haobin Wang, Michael Thoss
article
Journal of Physical Chemistry A, American Chemical Society, 2003, 107 (13), pp.2126-2136. ⟨10.1021/jp0272668⟩
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titre
Photodissociation of the ArHBr complex investigated with the multiconfiguration time-dependent Hartree approach
auteur
Jérôme Trin, Maurice Monnerville, Brigitte Pouilly, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2003, 118 (2), pp.600-609. ⟨10.1063/1.1523013⟩
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titre
Full quantum mechanical molecular dynamics using Gaussian wavepackets
auteur
Graham A. Worth, Irene Burghardt
article
Chemical Physics Letters, Elsevier, 2003, 368 (3-4), pp.502-508. ⟨10.1016/S0009-2614(02)01920-6⟩
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titre
The Sudden-Polarization Effect and its Role in the Ultrafast Photochemistry of Ethene
auteur
Alexandra Viel, Robert P. Krawczyk, Uwe Manthe, Wolfgang Domcke
article
Angewandte Chemie International Edition, Wiley-VCH Verlag, 2003, 42 (29), pp.3434-3436. ⟨10.1002/anie.200351193⟩
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titre
Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections
auteur
Robert P. Krawczyk, Alexandra Viel, Uwe Manthe, Wolfgang Domcke
article
Journal of Chemical Physics, American Institute of Physics, 2003, 119 (3), pp.1397-1411. ⟨10.1063/1.1580092⟩
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2002

titre
Benchmark calculations on high-dimensional Henon–Heiles potentials with the multi-configuration time dependent Hartree (MCTDH) method
auteur
M. Nest, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2002, 117 (23), pp.10499-10505. ⟨10.1063/1.1521129⟩
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titre
Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″)
auteur
Fermín Huarte-Larrañaga, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2002, 117 (10), pp.4635-4638. ⟨10.1063/1.1503309⟩
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titre
Multistate vibronic interactions in the benzene radical cation. II. Quantum dynamical simulations
auteur
Horst Köppel, M. Doscher, I. BÂldea, Hans-Dieter Meyer, P. Szalay
article
Journal of Chemical Physics, American Institute of Physics, 2002, 117 (6), pp.2657-2671. ⟨10.1063/1.1491398⟩
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titre
REACTION RATES: ACCURATE QUANTUM DYNAMICAL CALCULATIONS FOR POLYATOMIC SYSTEMS
auteur
Uwe Manthe
article
Journal of Theoretical and Computational Chemistry, World Scientific Publishing, 2002, 01 (01), pp.153-172. ⟨10.1142/S0219633602000087⟩
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titre
Reaction cross sections for the H+D2(ν0=1)→HD+D and D+H2(ν0=1)→DH+H systems. A multiconfiguration time-dependent Hartree (MCTDH) wave packet propagation study
auteur
Suren Sukiasyan, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2002, 116 (24), pp.10641-10647. ⟨10.1063/1.1479346⟩
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titre
Quantum dynamical simulation of ultrafast photoinduced electron transfer processes in a mixed-valence compound
auteur
Michael Thoss, Haobin Wang
article
Chemical Physics Letters, Elsevier, 2002, 358 (3-4), pp.298-306. ⟨10.1016/S0009-2614(02)00624-3⟩
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titre
Theoretical study of resonant vibrational excitation of CO 2 by electron impact
auteur
T. Rescigno, W. Isaacs, Hans-Dieter Meyer, A. Orel, C. Mccurdy
article
Physical Review A, American Physical Society, 2002, 65 (3), pp.032716. ⟨10.1103/PhysRevA.65.032716⟩
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titre
Multiconfiguration Time-Dependent Hartree Dynamics on an ab Initio Reaction Surface: Ultrafast Laser-Driven Proton Motion in Phthalic Acid Monomethylester
auteur
H. Naundorf, Graham A. Worth, Hans-Dieter Meyer, Oliver Kühn
article
Journal of Physical Chemistry A, American Chemical Society, 2002, 106 (5), pp.719-724. ⟨10.1021/jp013652y⟩
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2001

titre
Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation
auteur
Uwe Manthe, Fermín Huarte-Larrañaga
article
Chemical Physics Letters, Elsevier, 2001, 349 (3-4), pp.321-328. ⟨10.1016/S0009-2614(01)01207-6⟩
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titre
Full-dimensional quantum study of the vibrational predissociation of the I2⋯Ne2 cluster
auteur
Christoph Meier, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2001, 115 (12), pp.5477-5484. ⟨10.1063/1.1389307⟩
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titre
Systematic convergence in the dynamical hybrid approach for complex systems: A numerically exact methodology
auteur
Haobin Wang, Michael Thoss, William Miller
article
Journal of Chemical Physics, American Institute of Physics, 2001, 115 (7), pp.2979-2990. ⟨10.1063/1.1385561⟩
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titre
Self-consistent hybrid approach for complex systems: Application to the spin-boson model with Debye spectral density
auteur
Michael Thoss, Haobin Wang, William Miller
article
Journal of Chemical Physics, American Institute of Physics, 2001, 115 (7), pp.2991-3005. ⟨10.1063/1.1385562⟩
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titre
All mode dynamics at the conical intersection of an octa-atomic molecule: Multi-configuration time-dependent Hartree (MCTDH) investigation on the butatriene cation
auteur
Christoph Cattarius, Graham A. Worth, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 2001, 115 (5), pp.2088-2100. ⟨10.1063/1.1384872⟩
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titre
The à 2 E/B̃ 2 B 2 Photoelectron Bands of Allene beyond the Linear Coupling Scheme: An ab Initio Dynamical Study Including All Fifteen Vibrational Modes †
auteur
S. Mahapatra, Graham A. Worth, Hans-Dieter Meyer, L. S. Cederbaum, Horst Köppel
article
Journal of Physical Chemistry A, American Chemical Society, 2001, 105 (23), pp.5567-5576. ⟨10.1021/jp003727i⟩
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titre
On the Effect of Initial Rotation on Reactivity. A Multi-Configuration Time-Dependent Hartree (MCTDH) Wave Packet Propagation Study on the H + D 2 and D + H 2 Reactive Scattering Systems †
auteur
Suren Sukiasyan, Hans-Dieter Meyer
article
Journal of Physical Chemistry A, American Chemical Society, 2001, 105 (12), pp.2604-2611. ⟨10.1021/jp003767m⟩
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titre
Quantum Dynamics of the CH 4 + H → CH 3 + H 2 Reaction: Full-Dimensional and Reduced Dimensionality Rate Constant Calculations †
auteur
Fermín Huarte-Larrañaga, Uwe Manthe
article
Journal of Physical Chemistry A, American Chemical Society, 2001, 105 (12), pp.2522-2529. ⟨10.1021/jp003579w⟩
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titre
Efficiently computing bound-state spectra: A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalization methods
auteur
M.H. Beck, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2001, 114 (5), pp.2036-2046. ⟨10.1063/1.1334618⟩
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titre
Quantum dynamics using pseudo-particle trajectories: A new approach based on the multiconfiguration time-dependent Hartree method
auteur
Graham A. Worth
article
Journal of Chemical Physics, American Institute of Physics, 2001, 114 (4), pp.1524-1533. ⟨10.1063/1.1336572⟩
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titre
Rotational and diffractive inelastic scattering of a diatom on a corrugated surface: A multiconfiguration time-dependent Hartree study on N2/LiF(001)
auteur
Marie-Catherine Heitz, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2001, 114 (3), pp.1382-1392. ⟨10.1063/1.1332078⟩
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titre
A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalisation methods for computing bound-state spectra. Application to HO2
auteur
Fabien Gatti, M.H. Beck, Graham A. Worth, Hans-Dieter Meyer
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2001, 3 (9), pp.1576-1582. ⟨10.1039/b009949j⟩
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titre
The Jacobi–Wilson method: A new approach to the description of polyatomic molecules
auteur
Claude Leforestier, Alexandra Viel, Fabien Gatti, Claudio Muñoz, Christophe Iung
article
Journal of Chemical Physics, American Institute of Physics, 2001, 114 (5), pp.2099-2105. ⟨10.1063/1.1337048⟩
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2000

titre
Basis set approach to the quantum dissipative dynamics: Application of the multiconfiguration time-dependent Hartree method to the spin-boson problem
auteur
Haobin Wang
article
Journal of Chemical Physics, American Institute of Physics, 2000, 113 (22), pp.9948-9956. ⟨10.1063/1.1323746⟩
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titre
Rotational effects in the H2+OH→H+H2O reaction rate: Full-dimensional close-coupling results
auteur
Uwe Manthe, Frank Matzkies
article
Journal of Chemical Physics, American Institute of Physics, 2000, 113 (14), pp.5725-5731. ⟨10.1063/1.1290284⟩
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titre
Multiconfigurational expansions of density operators: equations of motion and their properties
auteur
A. Raab, Hans-Dieter Meyer
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2000, 104 (5), pp.358-369. ⟨10.1007/s002140000146⟩
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titre
A numerical study on the performance of the multiconfiguration time-dependent Hartree method for density operators
auteur
A. Raab, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 2000, 112 (24), pp.10718-10729. ⟨10.1063/1.481716⟩
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titre
Bond breaking in vibrationally excited methane on transition-metal catalysts
auteur
R. Milot, A. Jansen
article
Physical Review B : Condensed matter and materials physics, American Physical Society, 2000, 61 (23), pp.15657-15660. ⟨10.1103/PhysRevB.61.15657⟩
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titre
Accurate wave packet propagation for large molecular systems: The multiconfiguration time-dependent Hartree (MCTDH) method with selected configurations
auteur
Graham A. Worth
article
Journal of Chemical Physics, American Institute of Physics, 2000, 112 (19), pp.8322-8329. ⟨10.1063/1.481438⟩
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titre
Energy distribution analysis of the wavepacket simulations of CH4 and CD4 scattering
auteur
R. Milot, A.P.J. Jansen
article
Surface Science, Elsevier, 2000, 452 (1-3), pp.179-190. ⟨10.1016/S0039-6028(00)00322-8⟩
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titre
Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl→OH+Cl
auteur
Frank Matzkies, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2000, 112 (1), pp.130-136. ⟨10.1063/1.480568⟩
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titre
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
auteur
M.H. Beck, A. Jäckle, Graham A. Worth, Hans-Dieter Meyer
article
Physics Reports, Elsevier, 2000, 324 (1), pp.1-105. ⟨10.1016/S0370-1573(99)00047-2⟩
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titre
Femtosecond wavepacket dynamics on strongly coupled potential energy surfaces
auteur
Horst Köppel, M. Doscher, S. Mahapatra
article
International Journal of Quantum Chemistry, Wiley, 2000, 80 (4-5), pp.942-949. ⟨10.1002/1097-461X(2000)80:4/5<942::AID-QUA43>3.0.CO;2-K⟩
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titre
Full dimensional quantum calculations of the CH[sub 4]+H→CH[sub 3]+H[sub 2] reaction rate
auteur
Fermín Huarte-Larrañaga, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 2000, 113 (13), pp.5115. ⟨10.1063/1.1311802⟩
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1999

titre
The multiconfiguration time-dependent Hartree method generalized to the propagation of density operators
auteur
A. Raab, Irene Burghardt, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 1999, 111 (19), pp.8759-8772. ⟨10.1063/1.480334⟩
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titre
Quantum-mechanical calculation of the thermal rate constant for the H2+Cl→H+HCl reaction
auteur
Uwe Manthe, Wensheng Bian, Hans-Joachim Werner
article
Chemical Physics Letters, Elsevier, 1999, 313 (3-4), pp.647-654. ⟨10.1016/S0009-2614(99)00998-7⟩
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titre
Approaches to the approximate treatment of complex molecular systems by the multiconfiguration time-dependent Hartree method
auteur
Irene Burghardt, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 1999, 111 (7), pp.2927-2939. ⟨10.1063/1.479574⟩
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titre
Molecular dynamics of pyrazine after excitation to the S2 electronic state using a realistic 24-mode model Hamiltonian
auteur
A. Raab, Graham A. Worth, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 1999, 110 (2), pp.936-946. ⟨10.1063/1.478061⟩
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titre
State filtering by a bath: up to 24 mode numerically exact wavepacket propagations
auteur
Graham A. Worth, Hans-Dieter Meyer, L. S. Cederbaum
article
Chemical Physics Letters, Elsevier, 1999, 299 (5), pp.451-456. ⟨10.1016/S0009-2614(98)01297-4⟩
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titre
Reaction cross sections for the H+D2(ν=0,1) system for collision energies up to 2.5 eV: A multiconfiguration time-dependent Hartree wave-packet propagation study
auteur
A. Jäckle, Marie-Catherine Heitz, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 1999, 110 (1), pp.241-248. ⟨10.1063/1.478099⟩
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titre
Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach
auteur
Frank Matzkies, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 1999, 110 (1), pp.88-96. ⟨10.1063/1.478128⟩
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titre
Vector parametrization of the N-atom problem in quantum mechanics with non-orthogonal coordinates
auteur
Christophe Iung, Fabien Gatti, Alexandra Viel, Xavier Chapuisat
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 1999, 1 (15), pp.3377-3385. ⟨10.1039/a903466h⟩
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1998

titre
Product representation of potential energy surfaces. II
auteur
A. Jäckle, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 1998, 109 (10), pp.3772-3779. ⟨10.1063/1.476977⟩
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titre
Extracting accurate bound-state spectra from approximate wave packet propagation using the filter-diagonalization method
auteur
M.H. Beck, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 1998, 109 (10), pp.3730-3741. ⟨10.1063/1.476974⟩
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titre
Relaxation of a system with a conical intersection coupled to a bath: A benchmark 24-dimensional wave packet study treating the environment explicitly
auteur
Graham A. Worth, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 1998, 109 (9), pp.3518-3529. ⟨10.1063/1.476947⟩
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titre
Calculation of H+H2 and H+D2 reaction probabilities within the multiconfiguration time-dependent Hartree approach employing an adiabatic correction scheme
auteur
A. Jäckle, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 1998, 109 (7), pp.2614-2623. ⟨10.1063/1.476860⟩
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titre
Ten-dimensional wave packet simulations of methane scattering
auteur
R. Milot, A. Jansen
article
Journal of Chemical Physics, American Institute of Physics, 1998, 109 (5), pp.1966-1975. ⟨10.1063/1.476772⟩
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titre
Comment on “Generalization of the multiconfigurational time-dependent Hartree method to nonadiabatic systems” [J. Chem. Phys. 105 , 9191 (1996)]
auteur
Hans-Dieter Meyer, Graham A. Worth, Jian-Yun Fang
article
Journal of Chemical Physics, American Institute of Physics, 1998, 109 (1), pp.349-350. ⟨10.1063/1.476534⟩
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titre
Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH→H+H2O and D2+OH→D+DOH
auteur
Frank Matzkies, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 1998, 108 (12), pp.4828-4836. ⟨10.1063/1.475892⟩
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1997

titre
An efficient and robust integration scheme for the equations of motion of the multiconfiguration time-dependent Hartree (MCTDH) method
auteur
M.H. Beck, Hans-Dieter Meyer
article
Zeitschrift für Physik D Atoms, Molecules and Clusters, Springer Verlag, 1997, 42 (2), pp.113-129. ⟨10.1007/s004600050342⟩
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titre
The resonance Raman spectrum of CH3I: An application of the MCTDH approach
auteur
Thorsten Gerdts, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 1997, 107 (17), pp.6584-6593. ⟨10.1063/1.474901⟩
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titre
A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants
auteur
Frank Matzkies, Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 1997, 106 (7), pp.2646-2653. ⟨10.1063/1.473359⟩
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1996

titre
Multiconfiguration time‐dependent Hartree (MCTDH) study on rotational and diffractive inelastic molecule‐surface scattering
auteur
Masahiro Ehara, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 1996, 105 (19), pp.8865-8877. ⟨10.1063/1.472616⟩
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titre
A time‐dependent discrete variable representation for (multiconfiguration) Hartree methods
auteur
Uwe Manthe
article
Journal of Chemical Physics, American Institute of Physics, 1996, 105 (16), pp.6989-6994. ⟨10.1063/1.471847⟩
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titre
Time‐dependent calculation of reactive flux employing complex absorbing potentials: General aspects and application within the multiconfiguration time‐dependent Hartree wave approach
auteur
A. Jäckle, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 1996, 105 (16), pp.6778-6786. ⟨10.1063/1.471853⟩
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titre
The effect of a model environment on the S 2 absorption spectrum of pyrazine: A wave packet study treating all 24 vibrational modes
auteur
Graham A. Worth, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 1996, 105 (11), pp.4412-4426. ⟨10.1063/1.472327⟩
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titre
Product representation of potential energy surfaces
auteur
A. Jäckle, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 1996, 104 (20), pp.7974-7984. ⟨10.1063/1.471513⟩
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titre
Iterative diagonalization within the multi-configurational time-dependent Hartree approach: calculation of vibrationally excited states and reaction rates
auteur
Uwe Manthe, Frank Matzkies
article
Chemical Physics Letters, Elsevier, 1996, 252 (1-2), pp.71-76. ⟨10.1016/S0009-2614(96)00189-3⟩
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titre
Convergence study of multi‐configuration time‐dependent Hartree simulations: H 2 scattering from LiF(001)
auteur
A. Capellini, A. Jansen
article
Journal of Chemical Physics, American Institute of Physics, 1996, 104 (9), pp.3366-3372. ⟨10.1063/1.471040⟩
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1995

titre
MCTDH study of CH4 dissociation on Ni(111)
auteur
A.P.J. Jansen, H. Burghgraef
article
Surface Science, Elsevier, 1995, 344 (1-2), pp.149-158. ⟨10.1016/0039-6028(96)80003-3⟩
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titre
Quantum dynamics within the multiconfiguration time-dependent Hartree approximation
auteur
Jian-Yun Fang, Hua Guo
article
Journal of Molecular Structure: THEOCHEM, Elsevier, 1995, 341 (1-3), pp.201-215. ⟨10.1016/0166-1280(95)04126-Q⟩
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titre
Reactive scattering using the multiconfiguration time‐dependent Hartree approximation: General aspects and application to the collinear H+H 2 →H 2 +H reaction
auteur
A. Jäckle, Hans-Dieter Meyer
article
Journal of Chemical Physics, American Institute of Physics, 1995, 102 (14), pp.5605-5615. ⟨10.1063/1.469292⟩
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titre
Four-dimensional quantum dynamics of the CH3I/MgO photodissociation
auteur
Jian-Yun Fang, Hua Guo
article
Chemical Physics Letters, Elsevier, 1995, 235 (3-4), pp.341-346. ⟨10.1016/0009-2614(95)00103-B⟩
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titre
How many configurations are needed in a time‐dependent Hartree treatment of the photodissociation of ICN?
auteur
Li Liu, Jian-Yun Fang, Hua Guo
article
Journal of Chemical Physics, American Institute of Physics, 1995, 102 (6), pp.2404-2412. ⟨10.1063/1.468671⟩
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titre
Multiconfiguration time‐dependent Hartree studies of the Cl 2 Ne vibrational predissociation dynamics
auteur
Jian-Yun Fang, Hua Guo
article
Journal of Chemical Physics, American Institute of Physics, 1995, 102 (5), pp.1944-1954. ⟨10.1063/1.468761⟩
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1994

titre
Time‐dependent photodissociation of methyl iodide with five active modes
auteur
Audrey Dell Hammerich, Uwe Manthe, Ronnie Kosloff, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 1994, 101 (7), pp.5623-5646. ⟨10.1063/1.467349⟩
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titre
Multiconfiguration time‐dependent Hartree studies of the CH 3 I/MgO photodissociation dynamics
auteur
Jian-Yun Fang, Hua Guo
article
Journal of Chemical Physics, American Institute of Physics, 1994, 101 (7), pp.5831-5840. ⟨10.1063/1.467298⟩
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1993

titre
A multiconfiguration time‐dependent Hartree approximation based on natural single‐particle states
auteur
A. Jansen
article
Journal of Chemical Physics, American Institute of Physics, 1993, 99 (5), pp.4055-4063. ⟨10.1063/1.466101⟩
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titre
Wavepacket dynamics in five dimensions. Photodissociation of methyl iodide
auteur
Uwe Manthe, Audrey Dell Hammerich
article
Chemical Physics Letters, Elsevier, 1993, 211 (1), pp.7-14. ⟨10.1016/0009-2614(93)80043-O⟩
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1992

titre
Multiconfigurational time‐dependent Hartree study of complex dynamics: Photodissociation of NO 2
auteur
Uwe Manthe, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 1992, 97 (12), pp.9062-9071. ⟨10.1063/1.463332⟩
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titre
Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl
auteur
Uwe Manthe, Hans-Dieter Meyer, L. S. Cederbaum
article
Journal of Chemical Physics, American Institute of Physics, 1992, 97 (5), pp.3199-3213. ⟨10.1063/1.463007⟩
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1990

titre
The multi-configurational time-dependent Hartree approach
auteur
H.-D. Meyer, Uwe Manthe, L. S. Cederbaum
article
Chemical Physics Letters, Elsevier, 1990, 165 (1), pp.73-78. ⟨10.1016/0009-2614(90)87014-I⟩
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