Publications HAL de la collection QDN

2023

titre
Rovibrational states calculations of the H2O–HCN heterodimer with the multiconfiguration time dependent Hartree method
auteur
Hervé Tajouo Tela, Ernesto Quintas-Sánchez, Marie-Lise Dubernet, Yohann Scribano, Richard Dawes, Fabien Gatti, Steve Ndengué
article
Physical Chemistry Chemical Physics, 2023, 25, pp.31813-31824. ⟨10.1039/D3CP03225F⟩
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https://hal.science/hal-04304761/file/overleaf_h2ohcn.pdf BibTex

2022

titre
Simulation of the photodetachment spectra of the nitrate anion (NO3-) in the B 2E' energy range and non-adiabatic electronic population dynamics of NO3
auteur
David M. G. Williams, Wolfgang Eisfeld, Alexandra Viel
article
Physical Chemistry Chemical Physics, 2022, 24 (40), pp.24706-24713. ⟨10.1039/D2CP02873E⟩
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https://hal.science/hal-03740299/file/d2cp02873e.pdf BibTex
titre
Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator
auteur
Souvik Mandal, Fabien Gatti, Oussama Bindech, Roberto Marquardt, Jean-Christophe Tremblay
article
The Journal of Chemical Physics, 2022, 156 (9), pp.094109. ⟨10.1063/5.0079735⟩
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titre
Intramolecular vibrational redistribution in formic acid and its deuterated forms
auteur
Antoine Aerts, Alex Brown, Fabien Gatti
article
The Journal of Chemical Physics, 2022, 157 (1), pp.014306. ⟨10.1063/5.0098819⟩
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https://hal.science/hal-03774038/file/JCP.pdf BibTex

2021

titre
Femtochemistry of bimolecular reactions from weakly bound complexes: computational study of the H + H ′ OD − −− → H ′ OH + D/HOD + H ′ exchange reactions
auteur
Alexandre Voute, Fabien Gatti, Klaus B Møller, Niels E Henriksen
article
Physical Chemistry Chemical Physics, In press, ⟨10.1039/D1CP04391A⟩
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https://hal.science/hal-03434825/file/articlePCCP.pdf BibTex
titre
Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation
auteur
Thomas Weike, Uwe Manthe
article
The Journal of Chemical Physics, 2021, 154 (19), pp.194108. ⟨10.1063/5.0054105⟩
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titre
HCl–H 2 O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts
auteur
Yang Liu, Jun Li, Peter Felker, Zlatko Bačić
article
Physical Chemistry Chemical Physics, 2021, 23 (12), pp.7101-7114. ⟨10.1039/D1CP00865J⟩
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titre
Enhanced Sampling Path Integral Methods Using Neural Network Potential Energy Surfaces with Application to Diffusion in Hydrogen Hydrates
auteur
Joseph Cendagorta, Hengyuan Shen, Zlatko Bačić, Mark Tuckerman
article
Advanced Theory and Simulations, 2021, 4 (4), pp.2000258. ⟨10.1002/adts.202000258⟩
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titre
Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach
auteur
Bin Zhao, Uwe Manthe
article
The Journal of Chemical Physics, 2021, 154 (10), pp.104115. ⟨10.1063/5.0045054⟩
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titre
Entangling Lattice-Trapped Bosons with a Free Impurity: Impact on Stationary and Dynamical Properties
auteur
Maxim Pyzh, Kevin Keiler, Simeon Mistakidis, Peter Schmelcher
article
Entropy, 2021, 23 (3), pp.290. ⟨10.3390/e23030290⟩
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titre
Spectral properties of a three-body atom-ion hybrid system
auteur
Daniel Bosworth, Maxim Pyzh, Peter Schmelcher
article
Physical Review A, 2021, 103 (3), pp.033303. ⟨10.1103/PhysRevA.103.033303⟩
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titre
Using collocation to study the vibrational dynamics of molecules
auteur
Tucker Carrington
article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2021, 248, pp.119158. ⟨10.1016/j.saa.2020.119158⟩
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titre
Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3−) based on an artificial neural network diabatic potential model
auteur
Alexandra Viel, David M. G. Williams, Wolfgang Eisfeld
article
The Journal of Chemical Physics, 2021, 154 (8), pp.084302. ⟨10.1063/5.0039503⟩
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https://hal.science/hal-03149863/file/Number46.pdf BibTex
titre
HDO–CO Complex: D-Bonded and H-Bonded Isomers and Intra- and Intermolecular Rovibrational States from Full-Dimensional and Fully Coupled Quantum Calculations
auteur
Peter Felker, Zlatko Bačić
article
Journal of Physical Chemistry A, 2021, 125 (4), pp.980-989. ⟨10.1021/acs.jpca.0c10320⟩
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titre
Pattern formation of correlated impurities subjected to an impurity-medium interaction pulse
auteur
G. Bougas, S. Mistakidis, Peter Schmelcher
article
Physical Review A, 2021, 103 (2), pp.023313. ⟨10.1103/PhysRevA.103.023313⟩
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titre
Comparison of the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) Method and the Density Matrix Renormalization Group (DMRG) for Ground State Properties of Linear Rotor Chains
auteur
Samrit Mainali, Fabien Gatti, Dmitri Iouchtchenko, Pierre-Nicholas Roy, Hans-Dieter Meyer
article
The Journal of Chemical Physics, 2021, 154 (17), pp.174106. ⟨10.1063/5.0047090⟩
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https://hal.science/hal-03232436/file/Article.pdf BibTex
titre
Neural Network Potential Energy Surfaces for Small Molecules and Reactions
auteur
Sergei Manzhos, Tucker Carrington
article
Chemical Reviews, 2021, ⟨10.1021/acs.chemrev.0c00665⟩
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2020

titre
Hydrogen Intramolecular Stretch Redshift in the Electrostatic Environment of Type II Clathrate Hydrates from Schrödinger Equation Treatment
auteur
Christian J Burnham, Zdenek Futera, Zlatko Bacic, Niall J English
article
Applied Sciences, 2020, 10 (23), pp.8504. ⟨10.3390/app10238504⟩
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titre
Induced interactions and quench dynamics of bosonic impurities immersed in a Fermi sea
auteur
K. Mukherjee, S. Mistakidis, S. Majumder, Peter Schmelcher
article
Physical Review A, 2020, 102 (5), pp.053317. ⟨10.1103/PhysRevA.102.053317⟩
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titre
Computational study of the rovibrational spectrum of CO 2 –N 2
auteur
Ernesto Quintas-Sánchez, Richard Dawes, Xiao-Gang Wang, Tucker Carrington
article
Physical Chemistry Chemical Physics, 2020, 22 (39), pp.22674-22683. ⟨10.1039/D0CP04186F⟩
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titre
Light molecules inside the nanocavities of fullerenes and clathrate hydrates: inelastic neutron scattering spectra and the unexpected selection rule from rigorous quantum simulations
auteur
Minzhong Xu, Peter Felker, Zlatko Bačić
article
International Reviews in Physical Chemistry, 2020, 39 (4), pp.425-463. ⟨10.1080/0144235X.2020.1794097⟩
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titre
Interatomic Coulombic decay of a Li dimer in a coupled electron and nuclear dynamics approach
auteur
R. Cabrera-Trujillo, O. Vendrell, L. Cederbaum
article
Physical Review A, 2020, 102 (3), pp.032820. ⟨10.1103/PhysRevA.102.032820⟩
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titre
Theoretical investigation of the H + HD → D + H$_2$ chemical reaction for astrophysical applications: A state-to-state quasi-classical study
auteur
Duncan Bossion, Steve Ndengue, H. D. Meyer, Fabien Gatti, Yohann Scribano
article
The Journal of Chemical Physics, 2020, 153 (8), pp.081102. ⟨10.1063/5.0017697⟩
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https://hal.science/hal-03064481/file/5.0017697.pdf BibTex
titre
H 2 O–CO and D 2 O–CO complexes: Intra- and intermolecular rovibrational states from full-dimensional and fully coupled quantum calculations
auteur
Peter Felker, Zlatko Bačić
article
The Journal of Chemical Physics, 2020, 153 (7), pp.074107. ⟨10.1063/5.0020566⟩
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titre
Doping a lattice-trapped bosonic species with impurities: from ground state properties to correlated tunneling dynamics
auteur
Kevin Keiler, Simeon Mistakidis, Peter Schmelcher
article
New Journal of Physics, 2020, 22 (8), pp.083003. ⟨10.1088/1367-2630/ab9e34⟩
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https://arxiv.org/pdf/2004.12719 BibTex
titre
Detecting One-Dimensional Dipolar Bosonic Crystal Orders via Full Distribution Functions
auteur
Budhaditya Chatterjee, Camille Lévêque, Jörg Schmiedmayer, Axel U. J. Lode
article
Physical Review Letters, 2020, 125 (9), pp.093602. ⟨10.1103/PhysRevLett.125.093602⟩
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titre
Phase separation of a Bose-Bose mixture: Impact of the trap and particle-number imbalance
auteur
Maxim Pyzh, Peter Schmelcher
article
Physical Review A, 2020, 102 (2), pp.023305. ⟨10.1103/PhysRevA.102.023305⟩
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titre
Many-body effects on second-order phase transitions in spinor Bose-Einstein condensates and breathing dynamics
auteur
K. Mittal, S. Mistakidis, P. Kevrekidis, Peter Schmelcher
article
Physical Review A, 2020, 102 (1), pp.013302. ⟨10.1103/PhysRevA.102.013302⟩
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titre
Non-adiabatic transitions in the reaction of fluorine with methane
auteur
Bin Zhao, Uwe Manthe
article
The Journal of Chemical Physics, 2020, 152 (23), pp.231102. ⟨10.1063/5.0013852⟩
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titre
Interplay of phase separation and itinerant magnetism for correlated few fermions in a double-well
auteur
G Koutentakis, S Mistakidis, Peter Schmelcher
article
New Journal of Physics, 2020, 22 (6), pp.063058. ⟨10.1088/1367-2630/ab90d6⟩
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https://arxiv.org/pdf/2001.05319 BibTex
titre
Pathway to chaos through hierarchical superfluidity in blue-detuned cavity-BEC systems
auteur
Rui Lin, Paolo Molignini, Axel U. J. Lode, R. Chitra
article
Physical Review A, 2020, 101 (6), pp.061602(R). ⟨10.1103/PhysRevA.101.061602⟩
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titre
A variational calculation of vibrational levels of vinyl radical
auteur
Xiao-Gang Wang, Tucker Carrington
article
The Journal of Chemical Physics, 2020, 152 (20), pp.204311. ⟨10.1063/5.0007225⟩
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titre
Correlated dynamics of fermionic impurities induced by the counterflow of an ensemble of fermions
auteur
J. Kwasniok, S. Mistakidis, Peter Schmelcher
article
Physical Review A, 2020, 101 (5), pp.053619. ⟨10.1103/PhysRevA.101.053619⟩
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titre
Induced correlations between impurities in a one-dimensional quenched Bose gas
auteur
S. Mistakidis, A. Volosniev, Peter Schmelcher
article
Physical Review Research, 2020, 2 (2), pp.023154. ⟨10.1103/PhysRevResearch.2.023154⟩
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https://arxiv.org/pdf/1911.05353 BibTex
titre
A collocation-based multi-configuration time-dependent Hartree method using mode combination and improved relaxation
auteur
Robert Wodraszka, Tucker Carrington
article
The Journal of Chemical Physics, 2020, 152 (16), pp.164117. ⟨10.1063/5.0006081⟩
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titre
Many-body quantum dynamics and induced correlations of Bose polarons
auteur
S Mistakidis, G Koutentakis, G Katsimiga, Th Busch, Peter Schmelcher
article
New Journal of Physics, 2020, 22 (4), pp.043007. ⟨10.1088/1367-2630/ab7599⟩
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https://arxiv.org/pdf/1911.02011 BibTex
titre
Spectral Structure and Many-Body Dynamics of Ultracold Bosons in a Double-Well
auteur
Frank Schäfer, Miguel Bastarrachea-Magnani, Axel U. J. Lode, Laurent de Forges de Parny, Andreas Buchleitner
article
Entropy, 2020, 22 (4), pp.382. ⟨10.3390/e22040382⟩
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titre
Benzene–H 2 O and benzene–HDO: Fully coupled nine-dimensional quantum calculations of flexible H 2 O/HDO intramolecular vibrational excitations and intermolecular states of the dimers, and their infrared and Raman spectra using compact bases
auteur
Peter Felker, Zlatko Bačić
article
The Journal of Chemical Physics, 2020, 152 (12), pp.124103. ⟨10.1063/5.0002515⟩
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titre
MCTDH-X : The multiconfigurational time-dependent Hartree method for indistinguishable particles software
auteur
Rui Lin, Paolo Molignini, Luca Papariello, Marios Tsatsos, Camille Lévêque, Storm Weiner, Elke Fasshauer, R Chitra, Axel U. J. Lode
article
Quantum Science and Technology, 2020, 5 (2), pp.024004. ⟨10.1088/2058-9565/ab788b⟩
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https://arxiv.org/pdf/1911.00525 BibTex
titre
Quantics: A general purpose package for Quantum molecular dynamics simulations
auteur
G.A. Worth
article
Computer Physics Communications, 2020, 248, pp.107040. ⟨10.1016/j.cpc.2019.107040⟩
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titre
Entanglement-assisted tunneling dynamics of impurities in a double well immersed in a bath of lattice trapped bosons
auteur
Friethjof Theel, Kevin Keiler, Simeon Mistakidis, Peter Schmelcher
article
New Journal of Physics, 2020, 22 (2), pp.023027. ⟨10.1088/1367-2630/ab6eab⟩
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https://arxiv.org/pdf/1909.00998 BibTex
titre
Pulse- and continuously driven many-body quantum dynamics of bosonic impurities in a Bose-Einstein condensate
auteur
K. Mukherjee, S. Mistakidis, S. Majumder, Peter Schmelcher
article
Physical Review A, 2020, 101 (2), pp.023615. ⟨10.1103/PhysRevA.101.023615⟩
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titre
Colloquium : Multiconfigurational time-dependent Hartree approaches for indistinguishable particles
auteur
Axel U. J. Lode, Camille Lévêque, Lars Bojer Madsen, Alexej Streltsov, Ofir Alon
article
Reviews of Modern Physics, 2020, 92 (1), pp.011001. ⟨10.1103/RevModPhys.92.011001⟩
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titre
The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation
auteur
Thomas Weike, Uwe Manthe
article
The Journal of Chemical Physics, 2020, 152 (3), pp.034101. ⟨10.1063/1.5140984⟩
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titre
Transforming high-dimensional potential energy surfaces into a canonical polyadic decomposition using Monte Carlo methods
auteur
Markus Schröder
article
The Journal of Chemical Physics, 2020, 152 (2), pp.024108. ⟨10.1063/1.5140085⟩
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titre
Flexible water molecule in C 60 : Intramolecular vibrational frequencies and translation-rotation eigenstates from fully coupled nine-dimensional quantum calculations with small basis sets
auteur
Peter Felker, Zlatko Bačić
article
The Journal of Chemical Physics, 2020, 152 (1), pp.014108. ⟨10.1063/1.5138992⟩
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titre
Vibrational states of deuterated trans - and cis -formic acid: DCOOH, HCOOD, and DCOOD
auteur
Antoine Aerts, Philippe Carbonnière, Falk Richter, Alex Brown
article
The Journal of Chemical Physics, 2020, 152 (2), pp.024305. ⟨10.1063/1.5135571⟩
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https://hal.science/hal-02464246/file/JCP19-AR-04564.pdf BibTex
titre
Colloquium : Multiconfigurational time-dependent Hartree approaches for indistinguishable particles
auteur
Axel U. J. Lode, Camille Lévêque, Lars Bojer Madsen, Alexej I Streltsov, Ofir E Alon
article
Reviews of Modern Physics, 2020, 92 (1), pp.011001. ⟨10.1103/RevModPhys.92.011001⟩
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https://cnrs.hal.science/hal-03849390/file/RevModPhys.92.011001.pdf BibTex
titre
Full-dimensional quantum mechanical calculations of the reaction probability of the H + CH4 reaction based on a mixed Jacobi and Radau description
auteur
Zhaojun Zhang, Fabien Gatti, Dong H Zhang
article
The Journal of Chemical Physics, 2020, 152 (20), pp.201101. ⟨10.1063/5.0009721⟩
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https://hal.science/hal-02964570/file/h%2Bch4_radau.DPR.pdf BibTex

2019

titre
Diabatic neural network potentials for accurate vibronic quantum dynamics -The test case of planar NO3
auteur
David M. G. Williams, Wolfgang Eisfeld, Alexandra Viel
article
The Journal of Chemical Physics, 2019, 151 (16), pp.164118. ⟨10.1063/1.5125851⟩
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https://hal.science/hal-02317939/file/Number43.pdf BibTex
titre
Dissipative correlated dynamics of a moving impurity immersed in a Bose–Einstein condensate
auteur
S Mistakidis, F Grusdt, G Koutentakis, Peter Schmelcher
article
New Journal of Physics, 2019, 21 (10), pp.103026. ⟨10.1088/1367-2630/ab4738⟩
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https://arxiv.org/pdf/1907.06196 BibTex
titre
Interaction-induced single-impurity tunneling in a binary mixture of trapped ultracold bosons
auteur
Kevin Keiler, Peter Schmelcher
article
Physical Review A, 2019, 100 (4), pp.043616. ⟨10.1103/PhysRevA.100.043616⟩
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titre
Intramolecular stretching vibrational states and frequency shifts of (H$_2$)$_2$ confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets
auteur
Peter Felker, David Lauvergnat, Yohann Scribano, David Benoit, Zlatko Bačić
article
The Journal of Chemical Physics, 2019, 151 (12), pp.124311. ⟨10.1063/1.5124051⟩
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titre
State-to-state inelastic rotational cross sections in five-atom systems with the multiconfiguration time dependent Hartree method
auteur
Steve Ndengue, Yohann Scribano, Fabien Gatti, Richard Dawes
article
The Journal of Chemical Physics, 2019, 151 (13), pp.134301. ⟨10.1063/1.5119381⟩
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https://hal.science/hal-02179642/file/h2oh2-dynamics.pdf BibTex
titre
The Endofullerene HF@C 60 : Inelastic Neutron Scattering Spectra from Quantum Simulations and Experiment, Validity of the Selection Rule, and Symmetry Breaking
auteur
Minzhong Xu, Peter Felker, Salvatore Mamone, Anthony Horsewill, Stéphane Rols, Richard Whitby, Zlatko Bačić
article
Journal of Physical Chemistry Letters, 2019, 10 (18), pp.5365-5371. ⟨10.1021/acs.jpclett.9b02005⟩
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titre
Quantum dynamics and geometric phase in E ⊗ e Jahn-Teller systems with general Cnv symmetry
auteur
Thomas Weike, David M. G. Williams, Alexandra Viel, Wolfgang Eisfeld
article
The Journal of Chemical Physics, 2019, 151 (7), pp.074302. ⟨10.1063/1.5115396⟩
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https://hal.science/hal-02267828/file/Number42.pdf BibTex
titre
Quench dynamics of two one-dimensional harmonically trapped bosons bridging attraction and repulsion
auteur
L. Budewig, S. Mistakidis, Peter Schmelcher
article
Molecular Physics, 2019, 117 (15-16), pp.2043-2057. ⟨10.1080/00268976.2019.1575995⟩
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titre
The Role of Ozone Vibrational Resonances in the Isotope Exchange Reaction 16 O 16 O + 18 O → 18 O 16 O + 16 O: The Time-Dependent Picture
auteur
Chi Hong Yuen, Chi Hong Yuen, David Lapierre, Fabien Gatti, Viatcheslav Kokoouline, Vladimir Tyuterev
article
Journal of Physical Chemistry A, 2019, 123 (36), pp.7733-7743. ⟨10.1021/acs.jpca.9b06139⟩
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titre
Using quadrature and an iterative eigensolver to compute fine-structure ro-vibrational levels of Van der Waals complexes: NH(Σ−3)–He, O 2 (Σg−3)–Ar, and O 2 (Σg−3)–He
auteur
Xiao-Gang Wang, Tucker Carrington
article
The Journal of Chemical Physics, 2019, 151 (5), pp.054101. ⟨10.1063/1.5110873⟩
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titre
Weakly bound molecular dimers: Intramolecular vibrational fundamentals, overtones, and tunneling splittings from full-dimensional quantum calculations using compact contracted bases of intramolecular and low-energy rigid-monomer intermolecular eigenstates
auteur
Peter Felker, Zlatko Bačić
article
The Journal of Chemical Physics, 2019, 151 (2), pp.024305. ⟨10.1063/1.5111131⟩
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titre
Effective approach to impurity dynamics in one-dimensional trapped Bose gases
auteur
S. Mistakidis, A. Volosniev, N. Zinner, Peter Schmelcher
article
Physical Review A, 2019, 100 (1), pp.013619. ⟨10.1103/PhysRevA.100.013619⟩
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titre
Using collocation and a hierarchical basis to solve the vibrational Schrödinger equation
auteur
Emil Zak, Tucker Carrington
article
The Journal of Chemical Physics, 2019, 150 (20), pp.204108. ⟨10.1063/1.5096169⟩
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titre
Counter-propagating wave packets in the quantum transition state approach to reactive scattering
auteur
Bin Zhao, Uwe Manthe
article
The Journal of Chemical 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, 2019, 21 (18), pp.9168-9180. ⟨10.1039/C9CP01044K⟩
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titre
Probing ferromagnetic order in few-fermion correlated spin-flip dynamics
auteur
G Koutentakis, S Mistakidis, Peter Schmelcher
article
New Journal of Physics, 2019, 21 (5), pp.053005. ⟨10.1088/1367-2630/ab14ba⟩
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https://arxiv.org/pdf/1804.07199 BibTex
titre
Management of the correlations of UltracoldBosons in triple wells
auteur
Sunayana Dutta, Marios Tsatsos, Saurabh Basu, Axel Lode
article
New Journal of Physics, 2019, 21, pp.053044. ⟨10.1088/1367-2630/ab117d⟩
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https://hal.science/hal-02370296/file/Dutta_2019_New_J._Phys._21_053044.pdf BibTex
titre
Quantum point spread function for imaging trapped few-body systems with a quantum gas microscope
auteur
Maxim Pyzh, Sven Krönke, Christof Weitenberg, Peter Schmelcher
article
New Journal of Physics, 2019, 21 (5), pp.053013. ⟨10.1088/1367-2630/ab1ae7⟩
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https://arxiv.org/pdf/1806.08982 BibTex
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
The Journal of Chemical Physics, 2019, 150 (15), pp.154108. ⟨10.1063/1.5093317⟩
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titre
H$_2$, HD and D$_2$ in the small cage of structure II clathrate hydrate: Vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates
auteur
David Lauvergnat, Peter Felker, Yohann Scribano, David Benoit, Zlatko Bačić
article
The Journal of Chemical Physics, 2019, 150, pp.154303. ⟨10.1063/1.5090573⟩
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https://hal.science/hal-01962172/file/852835_1_unknown_upload_12263740_prff6r.pdf BibTex
titre
Repulsive Fermi polarons and their induced interactions in binary mixtures of ultracold atoms
auteur
S Mistakidis, G Katsimiga, G Koutentakis, Peter Schmelcher
article
New Journal of Physics, 2019, 21 (4), pp.043032. ⟨10.1088/1367-2630/ab1045⟩
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https://arxiv.org/pdf/1808.00040 BibTex
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, 2019, 1206, pp.012010. ⟨10.1088/1742-6596/1206/1/012010⟩
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https://arxiv.org/pdf/1812.09982 BibTex
titre
Variance of a Trapped Bose-Einstein Condensate
auteur
Ofir Alon
article
Journal of Physics: Conference Series, 2019, 1206, pp.012009. ⟨10.1088/1742-6596/1206/1/012009⟩
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https://arxiv.org/pdf/1812.09933 BibTex
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
The Journal of Chemical 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, 2019, pp.1-13. ⟨10.1080/00268976.2019.1587533⟩
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titre
Correlations of strongly interacting one-dimensional ultracold dipolar few-boson systems in optical lattices
auteur
Budhaditya Chatterjee, Marios Tsatsos, Axel Lode
article
New Journal of Physics, 2019, 21, pp.033030. ⟨10.1088/1367-2630/aafa93⟩
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https://hal.science/hal-02370334/file/Chatterjee_2019_New_J._Phys._21_033030.pdf BibTex
titre
Parametric Excitation of a Bose-Einstein Condensate: From Faraday Waves to Granulation
auteur
J. h. v. Nguyen, M. c. Tsatsos, D. Luo, Axel U. J. Lode, G. d. Telles, V. s. Bagnato, R. g. Hulet
article
Physical Review X, 2019, 9, pp.011052. ⟨10.1103/PhysRevX.9.011052⟩
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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
The Journal of Chemical 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, 2019, 1150, pp.71-84. ⟨10.1016/j.comptc.2019.01.011⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2019, 99 (1), pp.013605. ⟨10.1103/PhysRevA.99.013605⟩
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titre
Intermolecular rovibrational bound states of H2O H2 dimer from a MultiConfiguration Time Dependent Hartree approach
auteur
Steve Ndengué, Yohann Scribano, David Benoit, Fabien Gatti, Richard Dawes
article
Chemical Physics Letters, 2019, 715, pp.347-353. ⟨10.1016/j.cplett.2018.11.035⟩
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titre
Superfluid-Mott-insulator transition of ultracold superradiant bosons in a cavity
auteur
Rui Lin, Luca Papariello, Paolo Molignini, R. Chitra, Axel Lode
article
Physical Review A, 2019, 100, pp.013611. ⟨10.1103/PhysRevA.100.013611⟩
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2018

titre
Effects of symmetry breaking on the translation–rotation eigenstates of H 2 , HF, and H 2 O inside the fullerene C 60
auteur
Zlatko Bačić, Vojtěch Vlček, Daniel Neuhauser, Peter Felker
article
Faraday Discussions, 2018, 212, pp.547-567. ⟨10.1039/C8FD00082D⟩
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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, 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
The Journal of Chemical Physics, 2018, 149 (19), pp.194114. ⟨10.1063/1.5051498⟩
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titre
Superlattice switching from parametric instabilities in a driven-dissipative Bose-Einstein condensate in a cavity
auteur
Paolo Molignini, Luca Papariello, Axel Lode, R. Chitra
article
Physical Review A, 2018, 98 (5), ⟨10.1103/PhysRevA.98.053620⟩
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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, 2018, 515, pp.279-286. ⟨10.1016/j.chemphys.2018.05.004⟩
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titre
Order parameter and detection for a finite ensemble of crystallized one-dimensional dipolar bosons in optical lattices
auteur
Budhaditya Chatterjee, Axel Lode
article
Physical Review A, 2018, 98, pp.053624. ⟨10.1103/PhysRevA.98.053624⟩
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https://hal.science/hal-02370257/file/PhysRevA.98.053624%281%29.pdf BibTex
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 : Atomic, molecular, and optical physics [1990-2015], 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 : Atomic, molecular, and optical physics [1990-2015], 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, 2018, 515, pp.287-298. ⟨10.1016/j.chemphys.2018.09.029⟩
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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, 2018, 20 (10), pp.103042. ⟨10.1088/1367-2630/aae98f⟩
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https://arxiv.org/pdf/1808.09259 BibTex
titre
Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations
auteur
S. Rajagopala Reddy, Pedro Coto, Michael Thoss
article
Journal of Physical Chemistry Letters, 2018, 9 (20), pp.5979-5986. ⟨10.1021/acs.jpclett.8b02674⟩
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titre
Perspective: Accurate treatment of the quantum dynamics of light molecules inside fullerene cages: Translation-rotation states, spectroscopy, and symmetry breaking
auteur
Zlatko Bačić
article
The Journal of Chemical Physics, 2018, 149 (10), pp.100901. ⟨10.1063/1.5049358⟩
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titre
Ultrafast Intersystem Crossing vs Internal Conversion in α-Diimine Transition Metal Complexes: Quantum Evidence
auteur
Maria Fumanal, Etienne Gindensperger, Chantal Daniel
article
Journal of Physical Chemistry Letters, 2018, 9 (17), pp.5189-5195. ⟨10.1021/acs.jpclett.8b02319⟩
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titre
Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene
auteur
Phillip S. Thomas, Tucker Carrington, Jay Agarwal, Henry F. Schaefer
article
The Journal of Chemical Physics, 2018, 149 (6), pp.064108. ⟨10.1063/1.5039147⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical Physics, 2018, 149 (4), pp.044119. ⟨10.1063/1.5042776⟩
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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, Panayotis G. Kevrekidis, Peter Schmelcher
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 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, 2018, 121 (4), pp.043401. ⟨10.1103/PhysRevLett.121.043401⟩
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https://arxiv.org/pdf/1711.05171 BibTex
titre
Born-Bogoliubov-Green-Kirkwood-Yvon hierarchy for ultracold bosonic systems
auteur
Sven Krönke, Peter Schmelcher
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2018, 98 (1), pp.013629. ⟨10.1103/PhysRevA.98.013629⟩
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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
The Journal of Chemical Physics, 2018, 148 (22), pp.224303. ⟨10.1063/1.5037797⟩
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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, 2018, 509, pp.37-44. ⟨10.1016/j.chemphys.2018.02.025⟩
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titre
CO quantum dynamics diffusion on Cu(1 0 0)
auteur
David Zanuttini, Fabien Gatti, Roberto Marquardt
article
Chemical Physics, 2018, 509, pp.3 - 12. ⟨10.1016/j.chemphys.2018.03.037⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2018, 97 (6), pp.063620. ⟨10.1103/PhysRevA.97.063620⟩
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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, 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, 2018, 509, pp.45-54. ⟨10.1016/j.chemphys.2018.02.016⟩
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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, 2018, 510, pp.17-29. ⟨10.1016/j.chemphys.2018.04.020⟩
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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, 2018, 509, pp.13-19. ⟨10.1016/j.chemphys.2018.03.021⟩
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https://arxiv.org/pdf/1712.10005 BibTex
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, 2018, 509, pp.106-115. ⟨10.1016/j.chemphys.2017.11.022⟩
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https://arxiv.org/pdf/1708.06958 BibTex
titre
NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited
auteur
Alexandra Viel, Wolfgang Eisfeld
article
Chemical Physics, 2018, 509, pp.81-90. ⟨10.1016/j.chemphys.2018.01.003⟩
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https://hal.science/hal-01725478/file/Submitted_manuscript.pdf BibTex
titre
Coupled Translation-Rotation Dynamics of H 2 and H 2 O Inside C 60 : Rigorous Quantum Treatment
auteur
Zlatko Bačić, Minzhong Xu, Peter Felker
article
Coupled Translation–Rotation Dynamics of H2 and H2O Inside C60: Rigorous Quantum Treatment, pp.195-216, 2018, ⟨10.1002/9781119374978.ch7⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2018, 97 (5), pp.053626. ⟨10.1103/PhysRevA.97.053626⟩
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titre
Spin-Vibronic Mechanism for Intersystem Crossing
auteur
Thomas Penfold, Etienne Gindensperger, Chantal Daniel, Christel Marian
article
Chemical Reviews, 2018, 118 (15), pp.6975-7025. ⟨10.1021/acs.chemrev.7b00617⟩
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https://hal.science/hal-02288976/file/Spinvib.pdf BibTex
titre
The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates
auteur
Anna Powers, Yohann Scribano, David Lauvergnat, Else Mebe, David Benoit, Zlatko Bačić
article
The Journal of Chemical Physics, 2018, 148, pp.144304. ⟨10.1063/1.5024884⟩
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titre
Many-body physics in two-component Bose-Einstein condensates in a cavity: fragmented superradiance and polarization
auteur
Axel Lode, Fritz S Diorico, Rugway Wu, Paolo Molignini, Luca Papariello, Rui Lin, Camille Lévêque, Lukas Exl, Marios C Tsatsos, R Chitra, Norbert J Mauser
article
New Journal of Physics, 2018, 20, pp.055006. ⟨10.1088/1367-2630/aabc3a⟩
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https://hal.science/hal-02370288/file/Lode_2018_New_J._Phys._20_055006.pdf BibTex
titre
Correlation effects in the quench-induced phase separation dynamics of a two species ultracold quantum gas
auteur
S. I. Mistakidis, G. C. Katsimiga, Panayotis G. Kevrekidis, Peter Schmelcher
article
New Journal of Physics, 2018, 20 (4), pp.043052. ⟨10.1088/1367-2630/aabc6a⟩
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https://arxiv.org/pdf/1712.03537 BibTex
titre
On regularizing the MCTDH equations of motion
auteur
Hans-Dieter Meyer, Haobin Wang
article
The Journal of Chemical Physics, 2018, 148 (12), pp.124105. ⟨10.1063/1.5024859⟩
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titre
Interstate vibronic coupling constants between electronic excited states for complex molecules
auteur
Maria Fumanal, Felix Plasser, Sebastian Mai, Chantal Daniel, Etienne Gindensperger
article
The Journal of Chemical Physics, 2018, 148 (12), pp.124119. ⟨10.1063/1.5022760⟩
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https://arxiv.org/pdf/1803.11360 BibTex
titre
An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions
auteur
Joseph Cendagorta, Zlatko Bačić, Mark Tuckerman
article
The Journal of Chemical Physics, 2018, 148 (10), pp.102340. ⟨10.1063/1.5005543⟩
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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, 2018, 20 (3), pp.033030. ⟨10.1088/1367-2630/aab5e2⟩
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https://arxiv.org/pdf/1712.05189 BibTex
titre
Control of Nuclear Dynamics through Conical Intersections and Electronic Coherences
auteur
Caroline Arnold, Oriol Vendrell, Ralph Welsch, Robin Santra
article
Physical Review Letters, 2018, 120 (12), pp.123001. ⟨10.1103/PhysRevLett.120.123001⟩
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https://arxiv.org/pdf/1808.06872 BibTex
titre
Computing energy levels of CH 4 , CHD 3 , CH 3 D, and CH 3 F with a direct product basis and coordinates based on the methyl subsystem
auteur
Zhiqiang Zhao, Jun Chen, Zhaojun Zhang, Dong Zhang, Xiao-Gang Wang, Tucker Carrington, Fabien Gatti
article
The Journal of Chemical Physics, 2018, 148 (7), pp.074113. ⟨10.1063/1.5019323⟩
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titre
Using monomer vibrational wavefunctions to compute numerically exact (12D) rovibrational levels of water dimer
auteur
Xiao-Gang Wang, Tucker Carrington
article
The Journal of Chemical Physics, 2018, 148 (7), pp.074108. ⟨10.1063/1.5020426⟩
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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
The Journal of Chemical 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, 2018, 20 (1), pp.015006. ⟨10.1088/1367-2630/aa9cb2⟩
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https://arxiv.org/pdf/1707.03758 BibTex
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, Aurélien de la Lande, Michèle Desouter-Lecomte, Hans-Dieter Meyer, Fabien Gatti
article
Journal of Physical Chemistry B, 2018, 122 (1), pp.126 - 136. ⟨10.1021/acs.jpcb.7b10412⟩
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titre
Fermi resonance controlled product branching in the H + HOD reaction
auteur
Bin Zhao, Uwe Manthe, Hua H. Guo
article
Physical Chemistry Chemical Physics, 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, 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
The Journal of Chemical Physics, 2017, 147 (24), pp.241104. ⟨10.1063/1.5018254⟩
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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, Panayotis G. Kevrekidis, Peter Schmelcher
article
New Journal of Physics, 2017, 19 (12), pp.123012. ⟨10.1088/1367-2630/aa96f6⟩
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https://arxiv.org/pdf/1706.07360 BibTex
titre
Computing vibrational energy levels of CH 4 with a Smolyak collocation method
auteur
Gustavo Avila, Tucker Carrington
article
The Journal of Chemical Physics, 2017, 147 (14), pp.144102. ⟨10.1063/1.4999153⟩
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titre
Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@C60 assemblies
auteur
Peter Felker, Zlatko Bačić
article
Chemical Physics Letters, 2017, 683, pp.172-178. ⟨10.1016/j.cplett.2017.02.027⟩
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titre
Reducing the cost of using collocation to compute vibrational energy levels: Results for CH 2 NH
auteur
Gustavo Avila, Tucker Carrington
article
The Journal of Chemical Physics, 2017, 147 (6), pp.064103. ⟨10.1063/1.4994920⟩
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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
The Journal of Chemical 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, 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
The Journal of Chemical 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, Panayotis G. Kevrekidis, Peter Schmelcher
article
New Journal of Physics, 2017, 19 (7), pp.073004. ⟨10.1088/1367-2630/aa766b⟩
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https://arxiv.org/pdf/1612.09151 BibTex
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 : Atomic, molecular, and optical physics [1990-2015], 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, 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
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 2017, 95 (6), pp.063602. ⟨10.1103/PhysRevA.95.063602⟩
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titre
An intertwined method for making low-rank, sum-of-product basis functions that makes it possible to compute vibrational spectra of molecules with more than 10 atoms
auteur
Phillip S. Thomas, Tucker Carrington
article
The Journal of Chemical Physics, 2017, 146 (20), pp.204110. ⟨10.1063/1.4983695⟩
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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
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Robert Wodraszka, Tucker Carrington
article
The Journal of Chemical 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
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 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, 2017, 826, pp.012020. ⟨10.1088/1742-6596/826/1/012020⟩
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https://arxiv.org/pdf/1611.07553 BibTex
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
The Journal of Chemical Physics, 2017, 146 (12), pp.124112. ⟨10.1063/1.4978901⟩
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titre
Using monomer vibrational wavefunctions as contracted basis functions to compute rovibrational levels of an H 2 O-atom complex in full dimensionality
auteur
Xiao-Gang Wang, Tucker Carrington
article
The Journal of Chemical Physics, 2017, 146 (10), pp.104105. ⟨10.1063/1.4977179⟩
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titre
Phantom vortices: hidden angular momentum in ultracold dilute Bose-Einstein condensates
auteur
Storm Weiner, Marios Tsatsos, Lorenz Cederbaum, Axel Lode
article
Scientific Reports, 2017, 7, pp.40122. ⟨10.1038/srep40122⟩
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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, 2017, 50 (3), pp.034003. ⟨10.1088/1361-6455/50/3/034003⟩
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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
The Journal of Chemical Physics, 2017, 146 (6), pp.064117. ⟨10.1063/1.4975662⟩
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titre
Ultrafast Excited-State Decays in [Re(CO) 3 (N,N)(L)] n + : Nonadiabatic Quantum Dynamics
auteur
Maria Fumanal, Etienne Gindensperger, Chantal Daniel
article
Journal of Chemical Theory and Computation, 2017, 13 (3), pp.1293-1306. ⟨10.1021/acs.jctc.6b01203⟩
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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
The Journal of Chemical Physics, 2017, 146 (3), pp.034303. ⟨10.1063/1.4973983⟩
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https://hal.science/hal-01438322/file/Number38.pdf BibTex
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, 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, 2017, 482, pp.113-123. ⟨10.1016/j.chemphys.2016.08.031⟩
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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, 2017, 668, pp.42-46. ⟨10.1016/j.cplett.2016.12.012⟩
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titre
Fragmented Superradiance of a Bose-Einstein Condensate in an Optical Cavity
auteur
Axel Lode, Christoph Bruder
article
Physical Review Letters, 2017, 118, pp.013603. ⟨10.1103/PhysRevLett.118.013603⟩
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https://hal.science/hal-02370009/file/PhysRevLett.118.013603.pdf BibTex
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 : Atomic, molecular, and optical physics [1990-2015], 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 : Atomic, molecular, and optical physics [1990-2015], 2017, 95 (1), pp.013625. ⟨10.1103/PhysRevA.95.013625⟩
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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, 2017, 482, pp.303-310. ⟨10.1016/j.chemphys.2016.08.026⟩
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titre
Explaining the symmetry breaking observed in the endofullerenes H 2 @C 60 , HF@C 60 , and H 2 O@C 60
auteur
Peter Felker, Vojtěch Vlček, Isaac Hietanen, Stephen Fitzgerald, Daniel Neuhauser, Zlatko Bačić
article
Physical Chemistry Chemical Physics, 2017, 19 (46), pp.31274-31283. ⟨10.1039/C7CP06062A⟩
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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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2016

titre
On the accuracy of the noninteracting electron approximation for vibrationally coupled electron transport
auteur
Haobin Wang, Michael Thoss
article
Chemical Physics, 2016, 481, pp.117-123. ⟨10.1016/j.chemphys.2016.06.002⟩
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https://arxiv.org/pdf/1606.02735 BibTex
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 J. Halasz, Agnes Vibok
article
Scientific Reports, 2016, 6 (1), ⟨10.1038/srep36613⟩
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https://hal.science/hal-01508607/file/srep36613.pdf BibTex
titre
Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations
auteur
Haobin Wang, Michael Thoss
article
The Journal of Chemical Physics, 2016, 145 (16), pp.164105. ⟨10.1063/1.4965712⟩
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titre
Translation-rotation states of H 2 in C 60 : New insights from a perturbation-theory treatment
auteur
Peter Felker, Zlatko Bačić
article
The Journal of Chemical Physics, 2016, 145 (8), pp.084310. ⟨10.1063/1.4961650⟩
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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, 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
The Journal of Chemical Physics, 2016, 145 (4), pp.044110. ⟨10.1063/1.4959228⟩
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titre
Dynamics of Hubbard Hamiltonians with the multiconfigurational time-dependent Hartree method for indistinguishable particles
auteur
Axel Lode, Christoph Bruder
article
Physical Review A, 2016, 94, pp.013616. ⟨10.1103/PhysRevA.94.013616⟩
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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, 2016, 18, pp.21442. ⟨10.1039/c6cp02809h⟩
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titre
Assessing the utility of phase-space-localized basis functions: Exploiting direct product structure and a new basis function selection procedure
auteur
James Brown, Tucker Carrington
article
The Journal of Chemical Physics, 2016, 144 (24), pp.244115. ⟨10.1063/1.4954721⟩
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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
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical Physics, 2016, 144 (20), pp.204119. ⟨10.1063/1.4952478⟩
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titre
Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H 2 O@C 60
auteur
Peter Felker, Zlatko Bačić
article
The Journal of Chemical Physics, 2016, 144 (20), pp.201101. ⟨10.1063/1.4953180⟩
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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, 2016, 120 (19), pp.3186-3195. ⟨10.1021/acs.jpca.5b11694⟩
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titre
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
The Journal of Chemical Physics, 2016, 144 (18), pp.185101. ⟨10.1063/1.4948563⟩
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titre
Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin–Vibronic Quantum Dynamics
auteur
Yu Harabuchi, Julien Eng, Etienne Gindensperger, Tetsuya Taketsugu, Satoshi Maeda, Chantal Daniel
article
Journal of Chemical Theory and Computation, 2016, 12 (5), pp.2335-2345. ⟨10.1021/acs.jctc.6b00080⟩
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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 H. Guo
article
The Journal of Chemical Physics, 2016, 144 (17), pp.171101. ⟨10.1063/1.4948547⟩
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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
The Journal of Chemical Physics, 2016, 144 (17), pp.174305. ⟨10.1063/1.4948440⟩
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titre
Multiconfigurational time-dependent Hartree method for bosons with internal degrees of freedom:Theory and composite fragmentation of multicomponent Bose-Einstein condensates
auteur
Axel Lode
article
Physical Review A, 2016, 93, pp.063601. ⟨10.1103/PhysRevA.93.063601⟩
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https://hal.science/hal-02369988/file/PhysRevA.93.063601.pdf BibTex
titre
Multiconfigurational time-dependent Hartree method for fermions: Implementation, exactness, and few-fermion tunneling to open space
auteur
Elke Fasshauer, Axel Lode
article
Physical Review A, 2016, 93, pp.033635. ⟨10.1103/PhysRevA.93.033635⟩
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https://hal.science/hal-02369919/file/PhysRevA.93.033635.pdf BibTex
titre
Isotope effects of ground and lowest lying vibrational states of H3−xDxO2− complexes
auteur
Narjes Ansari, Hans-Dieter Meyer
article
The Journal of Chemical 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
auteur
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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titre
Spatially-partitioned many-body vortices
auteur
Shachar Klaiman, Ofir Alon
article
Journal of Physics: Conference Series, 2016, 691, pp.012015. ⟨10.1088/1742-6596/691/1/012015⟩
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https://arxiv.org/pdf/1412.4377 BibTex
titre
Uncertainty product of an out-of-equilibrium many-particle system
auteur
Shachar Klaiman, Alexej Streltsov, Ofir Alon
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2016, 93 (2), pp.023605. ⟨10.1103/PhysRevA.93.023605⟩
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titre
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, 2016, 120 (3), pp.1375-1389. ⟨10.1021/acs.jpcc.5b09921⟩
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titre
Impact of the Condensed-Phase Environment on the Translation–Rotation Eigenstates and Spectra of a Hydrogen Molecule in Clathrate Hydrates
auteur
Anna Powers, Ondrej Marsalek, Minzhong Xu, Lorenzo Ulivi, Daniele Colognesi, Mark Tuckerman, Zlatko Bačić
article
Journal of Physical Chemistry Letters, 2016, 7 (2), pp.308-313. ⟨10.1021/acs.jpclett.5b02611⟩
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titre
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
The Journal of Chemical Physics, 2016, 144 (20), pp.204302. ⟨10.1063/1.4950028⟩
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titre
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, 2016, 18 (11), pp.8174-8185. ⟨10.1039/C5CP07898A⟩
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titre
Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates
auteur
Joseph Cendagorta, Anna Powers, Timothy Hele, Ondrej Marsalek, Zlatko Bačić, Mark Tuckerman
article
Physical Chemistry Chemical Physics, 2016, 18 (47), pp.32169-32177. ⟨10.1039/C6CP05968F⟩
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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, 2015, 48 (24), pp.244004. ⟨10.1088/0953-4075/48/24/244004⟩
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titre
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
A multi-dimensional Smolyak collocation method in curvilinear coordinates for computing vibrational spectra
auteur
Gustavo Avila, Tucker Carrington
article
The Journal of Chemical Physics, 2015, 143 (21), pp.214108. ⟨10.1063/1.4936294⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2015, 92 (6), pp.062110. ⟨10.1103/PhysRevA.92.062110⟩
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https://arxiv.org/pdf/1412.6142 BibTex
titre
Resonances and Dynamical Fragmentation in a Stirred Bose–Einstein Condensate
auteur
M. C Tsatsos, Axel U. J. Lode
article
Journal of Low Temperature Physics, 2015, 181, pp.171. ⟨10.1007/s10909-015-1335-5⟩
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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
The Journal of Chemical 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, 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 : Atomic, molecular, and optical physics [1990-2015], 2015, 92 (4), pp.043627. ⟨10.1103/PhysRevA.92.043627⟩
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https://arxiv.org/pdf/1508.03238 BibTex
titre
Quantum dynamics of the photostability of pyrazine
auteur
Matthieu Sala, Stephane Guerin, Fabien Gatti
article
Physical Chemistry Chemical Physics, 2015, ⟨10.1039/C5CP04605J⟩
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titre
Many-body entropies, correlations, and emergence of statistical relaxation in interaction quench dynamics of ultracold bosons
auteur
Axel Lode, Barnali Chakrabarti, Venkata K B Kota
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2015, 92, pp.033622. ⟨10.1103/PhysRevA.92.033622⟩
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https://hal.science/hal-02369888/file/PhysRevA.92.033622.pdf BibTex
titre
General Selection Rule in the Inelastic Neutron Scattering Spectroscopy of a Diatomic Molecule Confined Inside a Near-Spherical Nanocavity
auteur
Minzhong Xu, Shufeng Ye, Zlatko Bačić
article
Journal of Physical Chemistry Letters, 2015, 6 (18), pp.3721-3725. ⟨10.1021/acs.jpclett.5b01505⟩
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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, 2015, 17 (8), pp.083024. ⟨10.1088/1367-2630/17/8/083024⟩
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https://arxiv.org/pdf/1505.00166 BibTex
titre
Two-body correlations and natural-orbital tomography in ultracold bosonic systems of definite parity
auteur
Sven Krönke, Peter Schmelcher
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 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, 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
The Journal of Chemical Physics, 2015, 143 (1), pp.014705. ⟨10.1063/1.4923182⟩
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titre
Vortex Reconnections in Anisotropic Trapped Three-Dimensional Bose–Einstein Condensates
auteur
T. Wells, Axel U. J. Lode, V. S Bagnato, M. Tsatsos
article
Journal of Low Temperature Physics, 2015, 180 (1-2), pp.133-143. ⟨10.1007/s10909-015-1285-y⟩
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titre
The multi-configurational time-dependent Hartree approach revisited
auteur
Uwe Manthe
article
The Journal of Chemical 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, 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 : Atomic, molecular, and optical physics [1990-2015], 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, 2015, 17 (5), pp.053001. ⟨10.1088/1367-2630/17/5/053001⟩
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https://arxiv.org/pdf/1410.8676 BibTex
titre
Many-body processes in black and gray matter-wave solitons
auteur
Sven Krönke, Peter Schmelcher
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 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, 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, 2015, 27 (13), pp.134202. ⟨10.1088/0953-8984/27/13/134202⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 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, 2015, 594, pp.012039. ⟨10.1088/1742-6596/594/1/012039⟩
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https://arxiv.org/pdf/1407.7678 BibTex
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 : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical Physics, 2015, 142 (8), pp.084706. ⟨10.1063/1.4909521⟩
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titre
Spin-Vibronic Quantum Dynamics for Ultrafast Excited-State Processes
auteur
Julien Eng, Christophe Gourlaouen, Etienne Gindensperger, Chantal Daniel
article
Accounts of Chemical Research, 2015, 48 (3), pp.809-817. ⟨10.1021/ar500369r⟩
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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
The Journal of Chemical Physics, 2015, 142 (6), pp.064309. ⟨10.1063/1.4906825⟩
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titre
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, 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, 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 (1998-2015), 2015, 91 (4), pp.045136. ⟨10.1103/PhysRevB.91.045136⟩
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https://arxiv.org/pdf/1407.6578 BibTex
titre
Condensate fragmentation as a sensitive measure of the quantum many-body behavior of bosons with long-range interactions
auteur
Uwe R Fischer, Axel Lode, Budhaditya Chatterjee
article
Physical Review A, 2015, 91, pp.063621. ⟨10.1103/PhysRevA.91.063621⟩
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2014

titre
The von Neumann basis in non-Cartesian coordinates: Application to floppy triatomic molecules
auteur
Asaf Shimshovitz, Zlatko Bačić, David Tannor
article
The Journal of Chemical Physics, 2014, 141 (23), pp.234106. ⟨10.1063/1.4902553⟩
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titre
Symmetry and Group Theory and Its Application to Few-Body Physics
auteur
Xiao-Yan Gu, Fabien Gatti, Shi-Hai Dong, Jian-Qiang Sun
article
Advances in Mathematical Physics, 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, 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, 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
The Journal of Chemical 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
The Journal of Chemical Physics, 2014, 141, pp.164326. ⟨10.1063/1.4900518⟩
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titre
The HD molecule in small and medium cages of clathrate hydrates: Quantum dynamics studied by neutron scattering measurements and computation
auteur
Daniele Colognesi, Anna Powers, Milva Celli, Minzhong Xu, Zlatko Bačić, Lorenzo Ulivi
article
The Journal of Chemical Physics, 2014, 141 (13), pp.134501. ⟨10.1063/1.4896623⟩
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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
The Journal of Chemical 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, Gábor J. Halász, Agnes Vibok, Benjamin Lasorne
article
Journal of Physical Chemistry A, 2014, 118 (38), pp.8773-8778. ⟨10.1021/jp508218n⟩
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https://arxiv.org/pdf/1406.7747 BibTex
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 : Atomic, molecular, and optical physics [1990-2015], 2014, 90 (4), pp.043620. ⟨10.1103/PhysRevA.90.043620⟩
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https://arxiv.org/pdf/1409.0323 BibTex
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, 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
The Journal of Chemical 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
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 2014, 90 (3), pp.033601. ⟨10.1103/PhysRevA.90.033601⟩
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titre
Confirming a Predicted Selection Rule in Inelastic Neutron Scattering Spectroscopy: The Quantum Translator-Rotator H 2 Entrapped Inside C 60
auteur
Minzhong Xu, Mónica Jiménez-Ruiz, Mark Johnson, Stéphane Rols, Shufeng Ye, Marina Carravetta, Mark Denning, Xuegong Lei, Zlatko Bačić, Anthony Horsewill
article
Physical Review Letters, 2014, 113 (12), pp.123001. ⟨10.1103/PhysRevLett.113.123001⟩
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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, 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
The Journal of Chemical 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
The Journal of Chemical 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, 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, 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, 2014, 47, pp.124010. ⟨10.1088/0953-4075/47/12/124010⟩
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https://arxiv.org/pdf/1401.6927 BibTex
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 : Atomic, molecular, and optical physics [1990-2015], 2014, 89 (6), pp.061602. ⟨10.1103/PhysRevA.89.061602⟩
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https://arxiv.org/pdf/1312.6174 BibTex
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
The Journal of Chemical Physics, 2014, 140, pp.194309. ⟨10.1063/1.4875736⟩
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titre
Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices
auteur
Arnaud Leclerc, Tucker Carrington
article
The Journal of Chemical Physics, 2014, 140 (17), pp.174111. ⟨10.1063/1.4871981⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2014, 89 (5), pp.053620. ⟨10.1103/PhysRevA.89.053620⟩
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https://arxiv.org/pdf/1309.4253 BibTex
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
The Journal of Chemical 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, 2014, 488 (1), pp.012032. ⟨10.1088/1742-6596/488/1/012032⟩
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https://arxiv.org/pdf/1310.0622 BibTex
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, 2014, 119, pp.4286. ⟨10.1002/2013JD020033⟩
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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 [1994-..], 2014, 119, pp.52-51. ⟨10.1016/j.saa.2013.05.008⟩
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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 A. Robb, Fabien Gatti
article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2014, 119, pp.52. ⟨10.1016/j.saa.2013.04.078⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical 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
The Journal of Chemical 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, 2014, 53 (4), pp.1122-1126. ⟨10.1002/anie.201307822⟩
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Multi-layer Potfit: An accurate potential representation for efficient high-dimensional quantum dynamics
auteur
Frank Otto
article
The Journal of Chemical Physics, 2014, 140 (1), pp.014106. ⟨10.1063/1.4856135⟩
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titre
Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics
auteur
Ondrej Marsalek, Pei-Yang Chen, Romain Dupuis, Magali Benoit, Merlin Méheut, Zlatko Bačić, Mark E. Tuckerman
article
Journal of Chemical Theory and Computation, 2014, 10 (4), pp.1440-1453. ⟨10.1021/ct400911m⟩
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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, Lorenz Cederbaum
article
Physical Review A, 2014, 89, pp.053620. ⟨10.1103/PhysRevA.89.053620⟩
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https://hal.science/hal-02369817/file/PhysRevA.89.053620.pdf BibTex
titre
Breaking the resilience of a two-dimensional Bose-Einstein condensate to fragmentation
auteur
Shachar Klaiman, Axel Lode, Alexej Streltsov, Lorenz Cederbaum, Ofir Alon
article
Physical Review A, 2014, 90, pp.043620. ⟨10.1103/PhysRevA.90.043620⟩
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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
The Journal of Chemical Physics, 2014, 140, pp.224109. ⟨10.1063/1.4879655⟩
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https://hal.science/hal-01015469/file/Number35.pdf BibTex

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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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
Experimental inelastic neutron scattering spectrum of hydrogen hexagonal clathrate-hydrate compared with rigorous quantum simulations
auteur
Milva Celli, Anna Powers, Daniele Colognesi, Minzhong Xu, Zlatko Bačić, Lorenzo Ulivi
article
The Journal of Chemical Physics, 2013, 139 (16), pp.164507. ⟨10.1063/1.4826451⟩
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titre
MCTDH study on vibrational states of the CO/Cu(100) system
auteur
Qingyong Meng, Hans-Dieter Meyer
article
The Journal of Chemical 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, 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
The Journal of Chemical Physics, 2013, 139 (13), pp.134103. ⟨10.1063/1.4821350⟩
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https://arxiv.org/pdf/1305.3862 BibTex
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 : Atomic, molecular, and optical physics [1990-2015], 2013, 88 (4), pp.043601. ⟨10.1103/PhysRevA.88.043601⟩
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titre
HD in C 60 : theoretical prediction of the inelastic neutron scattering spectrum and its temperature dependence
auteur
Minzhong Xu, Shufeng Ye, Ronald Lawler, Nicholas Turro, Zlatko Bačić
article
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2013, 371 (1998), pp.20110630. ⟨10.1098/rsta.2011.0630⟩
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titre
Infrared spectroscopy of small-molecule endofullerenes
auteur
T. Rõõm, L. Peedu, Min Ge, D. Hüvonen, U. Nagel, Shufeng Ye, Minzhong Xu, Z. Bačić, S. Mamone, M. Levitt, M. Carravetta, J.Y.-C. Chen, Xuegong Lei, N. Turro, Y. Murata, K. Komatsu
article
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2013, 371 (1998), pp.20110631. ⟨10.1098/rsta.2011.0631⟩
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https://arxiv.org/pdf/1303.2532 BibTex
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, 2013, 117 (36), pp.8528-8535. ⟨10.1021/jp401476q⟩
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titre
Inelastic neutron scattering spectrum of H 2 @C 60 and its temperature dependence decoded using rigorous quantum calculations and a new selection rule
auteur
Minzhong Xu, Shufeng Ye, Anna Powers, Ronald Lawler, Nicholas Turro, Zlatko Bačić
article
The Journal of Chemical Physics, 2013, 139 (6), pp.064309. ⟨10.1063/1.4817534⟩
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On the parameterization of vibronic Hamiltonians for molecular aggregates using absorption line-shapes as an input
auteur
C. Brüning, K. Renziehausen, V. Engel
article
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 2013, 88 (2), pp.023606. ⟨10.1103/PhysRevA.88.023606⟩
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https://arxiv.org/pdf/1307.1667 BibTex
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
The Journal of Chemical 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, 2013, 117 (32), pp.7431-7441. ⟨10.1021/jp401464b⟩
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titre
H 2 in solid C 60 : Coupled translation-rotation eigenstates in the octahedral interstitial site from quantum five-dimensional calculations
auteur
Shufeng Ye, Minzhong Xu, Stephen Fitzgerald, Kirill Tchernyshyov, Zlatko Bačić
article
The Journal of Chemical Physics, 2013, 138 (24), pp.244707. ⟨10.1063/1.4811220⟩
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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, 2013, 117 (32), pp.7246-7255. ⟨10.1021/jp401129t⟩
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Neutron Scattering Measurements and Computation of the Quantum Dynamics of Hydrogen Molecules Trapped in the Small and Large Cages of Clathrate Hydrates
auteur
Daniele Colognesi, Milva Celli, Lorenzo Ulivi, Minzhong Xu, Zlatko Bačić
article
Journal of Physical Chemistry A, 2013, 117 (32), pp.7314-7326. ⟨10.1021/jp4011845⟩
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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, 2013, 15 (6), pp.063018. ⟨10.1088/1367-2630/15/6/063018⟩
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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, 2013, 46 (8), pp.085304. ⟨10.1088/0953-4075/46/8/085304⟩
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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
The Journal of Chemical Physics, 2013, 138 (16), pp.164118. ⟨10.1063/1.4802059⟩
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Rigorous quantum treatment of inelastic neutron scattering spectra of a heteronuclear diatomic molecule in a nanocavity: HD in the small cage of structure II clathrate hydrate
auteur
Minzhong Xu, Lorenzo Ulivi, Milva Celli, Daniele Colognesi, Zlatko Bačić
article
Chemical Physics Letters, 2013, 563, pp.1-8. ⟨10.1016/j.cplett.2013.01.013⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2013, 87 (2), pp.023605. ⟨10.1103/PhysRevA.87.023605⟩
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A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations
auteur
Qingyong Meng, Hans-Dieter Meyer
article
The Journal of Chemical 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
The Journal of Chemical Physics, 2013, 138 (1), pp.014108. ⟨10.1063/1.4773021⟩
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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, Lorenz Cederbaum, Ofir Alon
article
Physical Review A, 2013, 88 (2), ⟨10.1103/PhysRevA.88.023606⟩
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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
The Journal of Chemical Physics, 2012, 137 (24), pp.244106. ⟨10.1063/1.4772585⟩
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titre
Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine
auteur
Till Westermann, Uwe Manthe
article
The Journal of Chemical Physics, 2012, 137 (22), pp.22A509. ⟨10.1063/1.4733676⟩
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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
The Journal of Chemical Physics, 2012, 137 (22), pp.22A524. ⟨10.1063/1.4742908⟩
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titre
Dynamics of a two-level system coupled to a bath of spins
auteur
Haobin Wang, Jiushu Shao
article
The Journal of Chemical Physics, 2012, 137 (22), pp.22A504. ⟨10.1063/1.4732808⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2012, 86 (6), pp.063606. ⟨10.1103/PhysRevA.86.063606⟩
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titre
Numerically exact quantum dynamics of bosons with time-dependent interactions of harmonic type
auteur
Axel Lode, Kaspar Sakmann, Ofir Alon, Lorenz Cederbaum, Alexej Streltsov
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2012, 86 (6), ⟨10.1103/PhysRevA.86.063606⟩
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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, 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 : Atomic, molecular, and optical physics [1990-2015], 2012, 86, pp.043426. ⟨10.1103/PhysRevA.86.043426⟩
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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, 2012, 116 (46), pp.11249-11259. ⟨10.1021/jp3052642⟩
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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, 2012, 116 (46), pp.11140-11150. ⟨10.1021/jp304666k⟩
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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
The Journal of Chemical 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
The Journal of Chemical Physics, 2012, 137 (11), pp.114110. ⟨10.1063/1.4753966⟩
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titre
Short-Time Dynamics Through Conical Intersections in Macrosystems: Quadratic Coupling Extension
auteur
Gabor J. Halasz, Attila Papp, Etienne Gindensperger, Horst Köppel, Ágnes Vibók
article
Advances in the Theory of Quantum Systems in Chemistry and Physics Vol. 22, pp.285-297, 2012, ⟨10.1007/978-94-007-2076-3_16⟩
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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, 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
The Journal of Chemical 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 U. J. Lode, Alexej Streltsov, Kaspar Sakmann, O. Alon, Lorenz Cederbaum
article
Proceedings of the National Academy of Sciences of the United States of America, 2012, 109 (34), pp.13521-13525. ⟨10.1073/pnas.1201345109⟩
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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, 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
The Journal of Chemical 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 U. J. Lode, Alexej Streltsov, Ofir Alon, L. S. Cederbaum, Joachim Burgdörfer
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical 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, 2012, 110, pp.619. ⟨10.1080/00268976.2012.667165⟩
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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, 2012, 990, pp.75. ⟨10.1016/j.comptc.2011.12.015⟩
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titre
Stereomutation in vibrationally excited NHD2
auteur
Fabien Gatti, Roberto Marquardt
article
Computational and Theoretical Chemistry, 2012, 990, pp.90. ⟨10.1016/j.comptc.2011.11.037⟩
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Laser-induced enhancement of tunneling in NHD2
auteur
Matthieu Sala, Fabien Gatti, Roberto Marquardt, Hans-Dieter Meyer, Stephane Guerin
article
The Journal of Chemical 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, 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical Physics, 2012, 136 (10), pp.104302. ⟨10.1063/1.3691828⟩
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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, 2012, 2 (2), pp.351-374. ⟨10.1002/wcms.87⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2012, 85 (3), pp.033635. ⟨10.1103/PhysRevA.85.033635⟩
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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, 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical Physics, 2012, 136 (2), pp.024323. ⟨10.1063/1.3675166⟩
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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, 2012, 124 (1), pp.121-129. ⟨10.1007/s12039-011-0199-8⟩
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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, 2012, 108 (4), pp.045301. ⟨10.1103/PhysRevLett.108.045301⟩
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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, 2012, 124 (1), pp.65-73. ⟨10.1007/s12039-011-0197-x⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2012, 85 (1), pp.013611. ⟨10.1103/PhysRevA.85.013611⟩
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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, 2012, 116 (50), pp.12271-12279. ⟨10.1021/jp307195v⟩
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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, 2011, 116 (11), pp.2629-2635. ⟨10.1021/jp2068528⟩
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titre
Conical Intersections Coupled to an Environment
auteur
Irene Burghardt, Keith Hughes, Rocco Martinazzo, Hiroyuki Tamura, Etienne Gindensperger, Horst Köppel, Lorenz Cederbaum
article
Conical Intersections: Theory, Computation and Experiment, pp.301-346, 2011, ⟨10.1142/9789814313452_0008⟩
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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
The Journal of Chemical 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
The Journal of Chemical Physics, 2011, 135 (18), pp.184102. ⟨10.1063/1.3658040⟩
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titre
Efficient computation of adiabatic populations in multi-mode Jahn-Teller systems through the use of effective vibrational modes
auteur
Behnam Nikoobakht, Horst Köppel, Etienne Gindensperger, Lorenz S Cederbaum
article
The Journal of Chemical Physics, 2011, 135 (17), pp.174110. ⟨10.1063/1.3656686⟩
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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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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 W. Craig, Michael Thoss, Haobin Wang
article
The Journal of Chemical 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
The Journal of Chemical 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
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Physical Review A : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical 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, 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
The Journal of Chemical 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, 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
The Journal of Chemical 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, 2011, 106 (24), pp.240401. ⟨10.1103/PhysRevLett.106.240401⟩
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titre
Accurate calculations of reaction rates: Predictive theory based on a rigorous quantum transition state concept
auteur
Uwe Manthe
article
Molecular Physics, 2011, pp.1. ⟨10.1080/00268976.2011.564594⟩
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titre
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 : Atomic, molecular, and optical physics [1990-2015], 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, 2011, 13 (3), pp.033032. ⟨10.1088/1367-2630/13/3/033032⟩
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titre
Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine
auteur
Oriol Vendrell, Hans-Dieter Meyer
article
The Journal of Chemical Physics, 2011, 134 (4), pp.044135. ⟨10.1063/1.3535541⟩
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https://arxiv.org/pdf/1012.4625 BibTex
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, 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, 2010, 78, 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, Michael A. Robb, H.-D. Meyer, Fabien Gatti
article
Chemical Physics, 2010, 377, pp.30. ⟨10.1016/j.chemphys.2010.08.011⟩
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https://hal.science/hal-00538796/file/Lasorne2010.pdf BibTex
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
The Journal of Chemical 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, 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
The Journal of Chemical 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
The Journal of Chemical Physics, 2010, 133, pp.144308. ⟨10.1063/1.3491031⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2010, 82 (4), pp.043414. ⟨10.1103/PhysRevA.82.043414⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2010, 82 (4), pp.043619. ⟨10.1103/PhysRevA.82.043619⟩
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https://arxiv.org/pdf/1003.5155 BibTex
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, 2010, 114 (36), pp.9617-9622. ⟨10.1021/jp911880u⟩
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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, 2010, 114 (36), pp.9893-9901. ⟨10.1021/jp103659f⟩
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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, 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
The Journal of Chemical 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
The Journal of Chemical 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, 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, 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 : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical 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
The Journal of Chemical Physics, 2010, 132 (19), pp.191101. ⟨10.1063/1.3428622⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2010, 81 (5), pp.053613. ⟨10.1103/PhysRevA.81.053613⟩
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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, 2010, 12, pp.14841
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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, 2010, 370 (1-3), pp.78-86. ⟨10.1016/j.chemphys.2010.02.027⟩
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titre
Quantum grow—A quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings
auteur
Oded Godsi, Michael A. Collins, Uri Peskin
article
The Journal of Chemical 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, 2010, 104 (11), pp.111102. ⟨10.1103/PhysRevLett.104.111102⟩
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titre
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
The Journal of Chemical Physics, 2010, 132 (8), pp.084103. ⟨10.1063/1.3304920⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2010, 81 (2), pp.022124. ⟨10.1103/PhysRevA.81.022124⟩
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titre
Interspecies tunneling in one-dimensional Bose mixtures
auteur
Anika Pflanzer, Sascha Zöllner, Peter Schmelcher
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2010, 81 (2), pp.023612. ⟨10.1103/PhysRevA.81.023612⟩
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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, 2010, 43 (2), pp.029802-029802. ⟨10.1088/0953-4075/43/2/029802⟩
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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, 2010, 198 (1), pp.273-330. ⟨10.1007/s00205-010-0308-8⟩
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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, 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, 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, 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
The Journal of Chemical Physics, 2009, 131 (22), pp.4109-1-13. ⟨10.1063/1.3272610⟩
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titre
Multi-Mode Jahn–Teller and Pseudo-Jahn–Teller Effects in Benzenoid Cations
auteur
Shirin Faraji, Etienne Gindensperger, Horst Köppel
article
The Jahn-Teller Effect: Fundamentals and Implications for Physics and Chemistry, pp.239-276, 2009, ⟨10.1007/978-3-642-03432-9_9⟩
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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, 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, 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 : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical Physics, 2009, 131, pp.034308. ⟨10.1063/1.3183166⟩
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https://hal.science/hal-00412649/file/52194.pdf BibTex
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, 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, 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 : Atomic, molecular, and optical physics [1990-2015], 2009, 80 (1), pp.013412. ⟨10.1103/PhysRevA.80.013412⟩
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titre
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
The Journal of Chemical 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
The Journal of Chemical 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, 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, 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, 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, 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
The Journal of Chemical 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
The Journal of Chemical 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, 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
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 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 International Edition, 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, 2009, 373 (3), pp.301-304. ⟨10.1016/j.physleta.2008.11.037⟩
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titre
Multidimensional Non-Adiabatic Dynamics
auteur
Graham A. Worth, Horst Kppel, Etienne Gindensperger, Lorenz Cederbaum
article
Multidimensional Quantum Dynamics, Wiley-VCH Verlag GmbH & Co. KGaA, pp.209-230, 2009, ⟨10.1002/9783527627400.ch18⟩
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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, 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
The Journal of Chemical Physics, 2009, 131 (19), pp.194303. ⟨10.1063/1.3263605⟩
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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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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
The Journal of Chemical 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
The Journal of Chemical Physics, 2008, 129, pp.224109. ⟨10.1063/1.3020716⟩
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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, 2008, 112 (36), pp.8215-8225
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titre
Multistate vibronic interactions in difluorobenzene radical cations. II. Quantum dynamical simulations
auteur
Shirin Faraji, Hans-Dieter Meyer, Horst Köppel
article
The Journal of Chemical Physics, 2008, 129 (7), pp.074311. ⟨10.1063/1.2958918⟩
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titre
Variational quantum approaches for computing vibrational energies of polyatomic molecules
auteur
Joël Bowman, Tucker Carrington, Hans-Dieter Meyer
article
Molecular Physics, 2008, 106 (16-18), pp.2145-2182. ⟨10.1080/00268970802258609⟩
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titre
Reduced density matrices and coherence of trapped interacting bosons
auteur
Kaspar Sakmann, Alexej Streltsov, Ofir Alon, L. S. Cederbaum
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2008, 78 (2), pp.023615. ⟨10.1103/PhysRevA.78.023615⟩
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titre
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, 2008, 222 (8-9), pp.1375-1387. ⟨10.1524/zpch.2008.5396⟩
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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, 2008, 27 (3), pp.569-606. ⟨10.1080/01442350802137656⟩
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titre
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, 2008, 112 (26), pp.7909-7915. ⟨10.1021/jp711262y⟩
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titre
Tunneling dynamics of a few bosons in a double well
auteur
Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2008, 78 (1), pp.013621. ⟨10.1103/PhysRevA.78.013621⟩
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https://arxiv.org/pdf/0801.1090 BibTex
titre
Composite fermionization of one-dimensional Bose-Bose mixtures
auteur
Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2008, 78 (1), pp.013629. ⟨10.1103/PhysRevA.78.013629⟩
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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, 2008, 347 (1-3), pp.78-96. ⟨10.1016/j.chemphys.2007.09.047⟩
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titre
Vibronic dynamics in the low-lying coupled electronic states of methyl cyanide radical cation
auteur
S. Ghanta, S. Mahapatra
article
Chemical Physics, 2008, 347 (1-3), pp.97-109. ⟨10.1016/j.chemphys.2007.10.029⟩
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titre
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, 2008, 347 (1-3), pp.152-165. ⟨10.1016/j.chemphys.2007.11.001⟩
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titre
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, 2008, 347 (1-3), pp.523-530. ⟨10.1016/j.chemphys.2007.10.023⟩
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titre
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
auteur
Uwe Manthe
article
The Journal of Chemical Physics, 2008, 128 (16), pp.164116. ⟨10.1063/1.2902982⟩
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titre
Photostability of electronically excited polyacenes: A case study of vibronic coupling in the naphthalene radical cation
auteur
V. Sivaranjana Reddy, S. Mahapatra
article
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical 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
The Journal of Chemical 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, 2008, 100 (4), pp.040401. ⟨10.1103/PhysRevLett.100.040401⟩
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titre
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, 2008, 100 (4), pp.040402. ⟨10.1103/PhysRevLett.100.040402⟩
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titre
Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field
auteur
Gauthier Pasin, Christophe Iung, Fabien Gatti, Falk Richter, Céline Léonard, Hans-Dieter Meyer
article
The Journal of Chemical Physics, 2008, 129 (14), pp.144304. ⟨10.1063/1.2991411⟩
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titre
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, 2008, 10 (32), pp.4692. ⟨10.1039/B807317A⟩
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titre
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, 2008, 10 (6), pp.850-856. ⟨10.1039/b714821f⟩
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titre
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, 2008, 347 (1-3), pp.331-339. ⟨10.1016/j.chemphys.2007.10.001⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical Physics, 2007, 127, pp.164315. ⟨10.1063/1.2784553⟩
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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
The Journal of Chemical Physics, 2007, 127 (15), pp.154103. ⟨10.1063/1.2771159⟩
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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 R. Craig, Michael Thoss, Haobin Wang
article
The Journal of Chemical Physics, 2007, 127 (14), pp.144503. ⟨10.1063/1.2772265⟩
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titre
Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators
auteur
Christian R. Evenhuis, Gunnar Nyman, Uwe Manthe
article
The Journal of Chemical Physics, 2007, 127 (14), pp.144302. ⟨10.1063/1.2779034⟩
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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 (1998-2015), 2007, 76 (15), pp.153313. ⟨10.1103/PhysRevB.76.153313⟩
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titre
Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice
auteur
S. Woittequand, D. Duflot, M. Monnerville, B. Pouilly, C. Toubin, S. Briquez, H.-D. Meyer
article
The Journal of Chemical Physics, 2007, 127, pp.4717. ⟨10.1063/1.2799519⟩
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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, 2007, 111 (41), pp.10331-10337. ⟨10.1021/jp071892t⟩
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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, 2007, 111 (41), pp.10369-10375. ⟨10.1021/jp072367x⟩
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titre
Quantum dynamics in macrosystems with several coupled electronic states: Hierarchy of effective Hamiltonians
auteur
Etienne Gindensperger, Lorenz S Cederbaum
article
The Journal of Chemical Physics, 2007, 127 (12), pp.124107. ⟨10.1063/1.2778682⟩
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titre
Multidimensional wave packet dynamics in polypeptides: Coupled amide-exciton chain-vibrational motion in an α-helix
auteur
Dmitry V. Tsivlin, Volkhard May
article
Chemical Physics, 2007, 338 (2-3), pp.150-159. ⟨10.1016/j.chemphys.2007.03.010⟩
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titre
Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
auteur
Etienne Gindensperger, Ioan Bâldea, Jan Franz, Horst Köppel
article
Chemical Physics, 2007, 338 (2-3), pp.207-219. ⟨10.1016/j.chemphys.2007.03.026⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 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, 2007, 111 (32), pp.11970-11981. ⟨10.1021/jp072217m⟩
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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, 2007, 99 (3), pp.030402. ⟨10.1103/PhysRevLett.99.030402⟩
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titre
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, 2007, 838 (1-3), pp.100-106. ⟨10.1016/j.molstruc.2007.01.007⟩
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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 : A Journal Devoted to the Physics and Chemistry of Interfaces, 2007, 601 (14), pp.3034-3041. ⟨10.1016/j.susc.2007.05.006⟩
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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 : Atomic, molecular, and optical physics [1990-2015], 2007, 75 (4), pp.043608. ⟨10.1103/PhysRevA.75.043608⟩
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titre
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, 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
The Journal of Chemical 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
The Journal of Chemical Physics, 2007, 126 (7), pp.074306. ⟨10.1063/1.2434978⟩
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titre
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, 2007, 8 (2), pp.315-321. ⟨10.1002/cphc.200600511⟩
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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, 2007, 221 (2), pp.171-213. ⟨10.1524/zpch.2007.221.2.171⟩
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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, 2007, 435 (1-3), pp.132-135. ⟨10.1016/j.cplett.2006.12.072⟩
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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
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 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, 2007, 46, pp.6918. ⟨10.1002/anie.200702201⟩
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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
The Journal of Chemical Physics, 2007, 127, pp.114310. ⟨10.1063/1.2776266⟩
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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, 2007, 338, pp.186-199. ⟨10.1016/j.chemphys.2007.04.002⟩
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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
The Journal of Chemical 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 II: Infrared Spectrum and Vibrational Dynamics.
auteur
Oriol Vendrell, Fabien Gatti, H.-D. Meyer
article
The Journal of Chemical Physics, 2007, 127 (18), pp.184303. ⟨10.1063/1.2787596⟩
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titre
Dynamik und Infrarotspektroskopie des protonierten Wasser- Dimers
auteur
Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
article
Angewandte Chemie, 2007, 119, pp.7043. ⟨10.1002/ange.200702201⟩
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titre
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
The Journal of Chemical Physics, 2007, 126 (2), pp.024308. ⟨10.1063/1.2406074⟩
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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
The Journal of Chemical Physics, 2007, 127 (18), pp.184302. ⟨10.1063/1.2787588⟩
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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, 2007, 111, pp.2407. ⟨10.1021/jp0668955⟩
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2006

titre
Self-trapping of the N–H vibrational mode in α-helical polypeptides
auteur
Dmitry Tsivlin, Volkhard May
article
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 2006, 74 (6), pp.063611. ⟨10.1103/PhysRevA.74.063611⟩
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https://arxiv.org/pdf/cond-mat/0608639 BibTex
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
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 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, 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, 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
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical Physics, 2006, 124 (16), pp.164307. ⟨10.1063/1.2189223⟩
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titre
Short-time dynamics through conical intersections in macrosystems. II. Applications
auteur
Etienne Gindensperger, Irene Burghardt, Lorenz S Cederbaum
article
The Journal of Chemical Physics, 2006, 124 (14), pp.144104. ⟨10.1063/1.2183305⟩
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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
The Journal of Chemical 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 V. Tsivlin, Hans-Dieter Meyer, Volkhard May
article
The Journal of Chemical Physics, 2006, 124 (13), pp.134907. ⟨10.1063/1.2180247⟩
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titre
An effective Hamiltonian for the short-time dynamics at a conical intersection
auteur
Irene Burghardt, Etienne Gindensperger, Lorenz S Cederbaum
article
Molecular Physics, 2006, 104 (5-7), pp.1081-1093. ⟨10.1080/00268970500417887⟩
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titre
Quantum dynamical simulation of ultrafast molecular processes in the condensed phase
auteur
Michael Thoss, Haobin Wang
article
Chemical Physics, 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
The Journal of Chemical Physics, 2006, 124 (7), pp.074706. ⟨10.1063/1.2171246⟩
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titre
Multiconfiguration time-dependent Hartree method applied to molecular dissociation on surfaces: H-2+Pt(111)
auteur
Cédric Crespos, H.-D. Meyer, R. C. Mowrey, G. J. Kroes
article
The Journal of Chemical Physics, 2006, 124, pp.074706 1-10. ⟨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
The Journal of Chemical Physics, 2006, 124 (3), pp.034114. ⟨10.1063/1.2161178⟩
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titre
Ultrafast excited-state dynamics at a conical intersection: the role of environmental effects
auteur
Irene Burghardt, James T. Hynes, Etienne Gindensperger, Lorenz S. Cederbaum
article
Physica Scripta, 2006, 73 (1), pp.C42-C46
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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, 2006, 329, pp.179. ⟨10.1016/j.chemphys.2006.06.002⟩
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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
The Journal of Chemical Physics, 2006, 124 (21), pp.214306. ⟨10.1063/1.2202316⟩
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https://hal.science/hal-01118375/file/Number23.pdf BibTex
titre
Novel perspectives in quantum dynamics
auteur
Fabien Gatti
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 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
The Journal of Chemical Physics, 2006, 124, pp.194304. ⟨10.1063/1.2192499⟩
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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, 2006, 106, pp.130. ⟨10.1002/qua.20728⟩
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2005

titre
Combining fixed- and moving-grid methods to study direct dissociation processes involving nonadiabatic transitions
auteur
Etienne Gindensperger, Christoph Meier, J. Alberto Beswick, Gerard Parlant
article
The Journal of Chemical Physics, 2005, 123 (21), pp.214107. ⟨10.1063/1.2114807⟩
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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
The Journal of Chemical Physics, 2005, 123 (20), pp.204114. ⟨10.1063/1.2132273⟩
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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
The Journal of Chemical Physics, 2005, 123 (20), pp.204310. ⟨10.1063/1.2104531⟩
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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
The Journal of Chemical 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
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical 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, 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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, 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
The Journal of Chemical Physics, 2005, 122 (12), pp.124307. ⟨10.1063/1.1861888⟩
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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
The Journal of Chemical Physics, 2005, 122 (10), pp.104505
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Short-Time Dynamics Through Conical Intersections in Macrosystems
auteur
Lorenz S Cederbaum, Etienne Gindensperger, Irene Burghardt
article
Physical Review Letters, 2005, 94 (11), ⟨10.1103/PhysRevLett.94.113003⟩
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Dynamics of excited molecular states
auteur
Hans-Dieter Meyer
article
Journal of Physics: Conference Series, 2005, 4, pp.66-73. ⟨10.1088/1742-6596/4/1/009⟩
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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, 2005, 402 (1-3), pp.48-53. ⟨10.1016/j.cplett.2004.12.012⟩
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titre
Wave packet study of the UV photodissociation of the Ar2HBr complex
auteur
B. Pouilly, M. Monnerville, F. Gatti, H.-D. Meyer
article
The Journal of Chemical Physics, 2005, 122, pp.184313
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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, 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
The Journal of Chemical 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
The Journal of Chemical Physics, 2004, 121 (12), pp.5623-5628. ⟨10.1063/1.1782811⟩
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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
The Journal of Chemical Physics, 2004, 121 (10), pp.4585-4598. ⟨10.1063/1.1780160⟩
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Ultrafast wave packet dynamics of an intramolecular hydrogen transfer system: from vibrational motion to reaction control
auteur
M. Petković, Oliver Kühn
article
Chemical Physics, 2004, 304 (1-2), pp.91-102. ⟨10.1016/j.chemphys.2004.06.010⟩
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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, 2004, 304 (1-2), pp.3-15. ⟨10.1016/j.chemphys.2004.06.006⟩
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Theoretical study of ultrafast heterogeneous electron transfer reactions at dye–semiconductor interfaces
auteur
Michael Thoss, Ivan Kondov, Haobin Wang
article
Chemical Physics, 2004, 304 (1-2), pp.169-181. ⟨10.1016/j.chemphys.2004.06.008⟩
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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, 2004, 304 (1-2), pp.35-49. ⟨10.1016/j.chemphys.2004.04.019⟩
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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
The Journal of Chemical 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
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 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
The Journal of Chemical 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
The Journal of Chemical 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, 2004, 296 (2-3), pp.217-229. ⟨10.1016/j.chemphys.2003.08.029⟩
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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
The Journal of Chemical Physics, 2004, 120 (13), pp.6072-6084. ⟨10.1063/1.1651051⟩
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titre
Effects of higher order Jahn-Teller coupling on the nuclear dynamics
auteur
Alexandra Viel, Wolfgang Eisfeld
article
The Journal of Chemical Physics, 2004, 120 (10), pp.4603-4613. ⟨10.1063/1.1646371⟩
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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, 2004, 6 (21), pp.5026-5030. ⟨10.1039/B409587A⟩
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The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations
auteur
Maurício D. Coutinho-Neto, Alexandra Viel, Uwe Manthe
article
The Journal of Chemical Physics, 2004, 121 (19), pp.9207-9210. ⟨10.1063/1.1814356⟩
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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
The Journal of Chemical Physics, 2004, 120 (23), pp.11000-11010. ⟨10.1063/1.1740696⟩
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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, 2003, 107 (41), pp.8458-8466. ⟨10.1021/jp035688r⟩
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Modeling of ultrafast electron-transfer processes: Validity of multilevel Redfield theory
auteur
Dassia Egorova, Michael Thoss, Wolfgang Domcke, Haobin Wang
article
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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, 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
The Journal of Chemical 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 : Atomic, molecular, and optical physics [1990-2015], 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, 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
The Journal of Chemical 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, 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, 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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, 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
The Journal of Chemical Physics, 2002, 116 (24), pp.10641-10647. ⟨10.1063/1.1479346⟩
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titre
Quantum-classical description of rotational diffractive scattering using Bohmian trajectories: Comparison with full quantum wave packet results
auteur
E. Gindensperger, C. Meier, J. Beswick, M-C. Heitz
article
The Journal of Chemical Physics, 2002, 116 (23), pp.10051-10059. ⟨10.1063/1.1471904⟩
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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, 2002, 358 (3-4), pp.298-306. ⟨10.1016/S0009-2614(02)00624-3⟩
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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, 2002, 106 (5), pp.719-724. ⟨10.1021/jp013652y⟩
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titre
Theoretical study of resonant vibrational excitation of CO 2 by electron impact
auteur
T. N. Rescigno, W. A. Isaacs, Hans-Dieter Meyer, A. E. Orel, C. W. Mccurdy
article
Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2002, 65 (3), pp.032716. ⟨10.1103/PhysRevA.65.032716⟩
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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, 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
The Journal of Chemical Physics, 2001, 115 (12), pp.5477-5484. ⟨10.1063/1.1389307⟩
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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 H. Miller
article
The Journal of Chemical Physics, 2001, 115 (7), pp.2991-3005. ⟨10.1063/1.1385562⟩
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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
The Journal of Chemical Physics, 2001, 115 (7), pp.2979-2990. ⟨10.1063/1.1385561⟩
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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
The Journal of Chemical 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, 2001, 105 (23), pp.5567-5576. ⟨10.1021/jp003727i⟩
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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, 2001, 105 (12), pp.2522-2529. ⟨10.1021/jp003579w⟩
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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, 2001, 105 (12), pp.2604-2611. ⟨10.1021/jp003767m⟩
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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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical Physics, 2001, 114 (3), pp.1382-1392. ⟨10.1063/1.1332078⟩
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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
The Journal of Chemical Physics, 2001, 114 (5), pp.2099-2105. ⟨10.1063/1.1337048⟩
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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, 2001, 3 (9), pp.1576-1582. ⟨10.1039/b009949j⟩
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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
The Journal of Chemical 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
The Journal of Chemical 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, 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
The Journal of Chemical 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. P. J. Jansen
article
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 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
The Journal of Chemical 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 : A Journal Devoted to the Physics and Chemistry of Interfaces, 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
The Journal of Chemical Physics, 2000, 112 (1), pp.130-136. ⟨10.1063/1.480568⟩
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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, 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
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, 2000, 324 (1), pp.1-105. ⟨10.1016/S0370-1573(99)00047-2⟩
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titre
Parallel implementation of a pseudo-spectral calculation of molecular energy levels: Application to the water dimer (H O)
auteur
Philip Eggert, Alexandra Viel, Claude Leforestier
article
Computer Physics Communications, 2000, 128 (1-2), pp.315-325. ⟨10.1016/S0010-4655(99)00518-4⟩
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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
The Journal of Chemical 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
The Journal of Chemical 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, 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
The Journal of Chemical 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
The Journal of Chemical Physics, 1999, 110 (2), pp.936-946. ⟨10.1063/1.478061⟩
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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
The Journal of Chemical Physics, 1999, 110 (1), pp.88-96. ⟨10.1063/1.478128⟩
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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, 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
The Journal of Chemical Physics, 1999, 110 (1), pp.241-248. ⟨10.1063/1.478099⟩
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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, 1999, 1 (15), pp.3377-3385. ⟨10.1039/a903466h⟩
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1998

titre
Extracting accurate bound-state spectra from approximate wave packet propagation using the filter-diagonalization method
auteur
M.H. Beck, Hans-Dieter Meyer
article
The Journal of Chemical Physics, 1998, 109 (10), pp.3730-3741. ⟨10.1063/1.476974⟩
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titre
Product representation of potential energy surfaces. II
auteur
A. Jäckle, Hans-Dieter Meyer
article
The Journal of Chemical Physics, 1998, 109 (10), pp.3772-3779. ⟨10.1063/1.476977⟩
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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
The Journal of Chemical 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
The Journal of Chemical 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. P. J. Jansen
article
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical Physics, 1998, 108 (12), pp.4828-4836. ⟨10.1063/1.475892⟩
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1997

titre
Mixing quantum-classical molecular dynamics methods applied to intramolecular proton transfer in acetylacetone
auteur
Omar Sharafeddin, Konrad Hinsen, Tucker Carrington, Benoît Roux
article
Journal of Computational Chemistry, 1997, 18 (14), pp.1760-1772. ⟨10.1002/(SICI)1096-987X(19971115)18:14<1760::AID-JCC5>3.0.CO;2-I⟩
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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, 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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
The Journal of Chemical 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, 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
The Journal of Chemical 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 : A Journal Devoted to the Physics and Chemistry of Interfaces, 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, 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
The Journal of Chemical 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 H. Guo
article
Chemical Physics Letters, 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 H. Guo
article
The Journal of Chemical 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 H. Guo
article
The Journal of Chemical 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
The Journal of Chemical 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 H. Guo
article
The Journal of Chemical 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
The Journal of Chemical 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, 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
The Journal of Chemical 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
The Journal of Chemical 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, 1990, 165 (1), pp.73-78. ⟨10.1016/0009-2614(90)87014-I⟩
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