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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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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-
- 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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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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-
- 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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-
- 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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-
- 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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-
- 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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-
- 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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-
- 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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-
- 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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-
- 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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- 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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-
- 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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-
- 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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-
- 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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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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-
- 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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-
- 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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-
- 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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-
- 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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- 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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- 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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- 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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- 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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- 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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- 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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-
- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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
- auteur
- 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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- 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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- 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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- 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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- 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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- 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⟩
- Accès au texte intégral et bibtex
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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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- titre
- Beyond-mean-field study of a binary bosonic mixture in a state-dependent honeycomb lattice
- auteur
- Lushuai Cao, Sven Krönke, Jan Stockhofe, Juliette Simonet, Klaus Sengstock, Dirk-Sören Lühmann, Peter Schmelcher
- article
- Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2015, 91 (4), pp.043639. ⟨10.1103/PhysRevA.91.043639⟩
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- 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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- 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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- 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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- 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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-
- 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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- 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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-
- 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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-
- 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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-
- 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⟩
- Accès au texte intégral et bibtex
-
- 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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- titre
- 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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- 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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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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- 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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-
- 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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- titre
- On the parameterization of vibronic Hamiltonians for molecular aggregates using absorption line-shapes as an input
- auteur
- C. Brüning, K. Renziehausen, V. Engel
- article
- 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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- 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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-
- titre
- 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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- titre
- 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⟩
- Accès au bibtex
-
- titre
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au texte intégral et bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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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-
- titre
- Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method
- auteur
- Qingyong Meng, Shirin Faraji, Oriol Vendrell, Hans-Dieter Meyer
- article
- The Journal of Chemical Physics, 2012, 137 (13), pp.134302. ⟨10.1063/1.4755372⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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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-
- titre
- 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⟩
- Accès au texte intégral et bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au texte intégral et bibtex
-
- 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
- article
- Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2011, 84 (2), pp.023623. ⟨10.1103/PhysRevA.84.023623⟩
- Accès au bibtex
-
- 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⟩
- Accès au texte intégral et bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au texte intégral et bibtex
-
- 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⟩
- Accès au bibtex
-
- 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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-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au texte intégral et 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⟩
- Accès au bibtex
-
- 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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-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au texte intégral et bibtex
-
- 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⟩
- Accès au texte intégral et 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⟩
- Accès au 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au texte intégral et bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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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-
- titre
- 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⟩
- Accès au texte intégral et bibtex
-
- 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⟩
- Accès au 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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- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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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-
- titre
- Proton conduction along a chain of water molecules. Development of a linear model and quantum dynamical investigations using the multiconfiguration time-dependent Hartree method
- auteur
- Oriol Vendrell, Hans-Dieter Meyer
- article
- The Journal of Chemical Physics, 2005, 122 (10), pp.104505
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-
- titre
- 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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-
- titre
- 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⟩
- Accès au bibtex
-
- titre
- Multidimensional vibrational quantum dynamics of CO–heme compounds: ultrafast IVR mediated Fe–CO bond-breaking after CO excitation?
- auteur
- Oliver Kühn
- article
- Chemical Physics Letters, 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
- Accès au bibtex
-
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
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- titre
- Theoretical study of excitations in furan: Spectra and molecular dynamics
- auteur
- E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, H. Köppel, J. Schirmer, Hans-Dieter Meyer, L. S. Cederbaum
- article
- The Journal of Chemical Physics, 2004, 121 (10), pp.4585-4598. ⟨10.1063/1.1780160⟩
- Accès au bibtex
-
- titre
- Ultrafast wave packet dynamics of an intramolecular hydrogen transfer system: from vibrational motion to reaction control
- auteur
- M. Petković, Oliver Kühn
- article
- Chemical Physics, 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⟩
- Accès au bibtex
-
- titre
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au texte intégral et bibtex
-
- 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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-
- titre
- 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⟩
- Accès au texte intégral et bibtex
-
- 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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-
- titre
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
- 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⟩
- Accès au bibtex
-
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⟩
- Accès au bibtex
-
- 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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-