Fabien Gatti

Publications

Article dans une revue (122)

Full Quantum Dynamics Study for H Atom Scattering from Graphen e Lei Shi,Markus Schröder,Hans-Dieter Meyer,Daniel Peláez,Alec Wodtkeet al. Journal of Physical Chemistry A, 2025, 129 (7), pp.1896-1907. ⟨10.1021/acs.jpca.4c06712⟩ Article dans une revue hal-05365957v1
Quantized Vibrational Relaxation from Stochastic Non-Markovian System-Bath Dynamics Souvik Mandal,Oussama Bindech,Roberto Marquardt,Fabien Gatti,Jean Christophe Tremblay Journal of Physical Chemistry B, 2025, 129 (8), pp.2280-2288. ⟨10.1021/acs.jpcb.4c08189⟩ Article dans une revue hal-05281566v1
A quantum mechanical evaluation of the intermediate scattering function Oussama Bindech,Fabien Gatti,Souvik Mandal,Roberto Marquardt,Jean Christophe Tremblay Molecular Physics, 2025, pp.e2541793. ⟨10.1080/00268976.2025.2541793⟩ Article dans une revue hal-05368492v1
Study of vibrational stationary states of H/Pd(111) Oussama Bindech,Fabien Gatti,Souvik Mandal,Roberto Marquardt,Jean Christophe Tremblay Molecular Physics, 2025, ⟨10.1080/00268976.2025.2473661⟩ Article dans une revue hal-05368502v1
Ultrafast proton transfer in a photoionized glycine by a mixed quantum–classical and quantum dynamics Kossi Kety,Jesús González-Vázquez,Piero Decleva,Jorge Delgado,Alicia Palacioset al. The Journal of Chemical Physics, 2025, 163 (16), pp.164122. ⟨10.1063/5.0288179⟩ Article dans une revue hal-05365978v1
Erratum: “Quantum and classical molecular dynamics for H atom scattering from graphene” [J. Chem. Phys. 159, 194102 (2023)] Lei Shi,Markus Schröder,Hans-Dieter Meyer,Daniel Peláez,Alec Wodtkeet al. The Journal of Chemical Physics, 2024, 161 (5), ⟨10.1063/5.0227504⟩ Article dans une revue hal-04812244v1
The mean square displacement of a ballistic quantum particle Oussama Bindech,Fabien Gatti,Souvik Mandal,Roberto Marquardt,L. Shiet al. Molecular Physics, 2024, 122 (15-16), ⟨10.1080/00268976.2024.2322023⟩ Article dans une revue hal-05368486v1
Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR) Nataša Nadoveza,Ramón Panadés-Barrueta,Lei Shi,Fabien Gatti,Daniel Peláez The Journal of Chemical Physics, 2023, 158 (11), ⟨10.1063/5.0139224⟩ Article dans une revue (data paper) hal-04351758v1
On the sum-of-products to product-of-sums transformation between analytical low-rank approximations in finite basis representation Ramón Panadés-Barrueta,Natasa Nadoveza,Fabien Gatti,Daniel Peláez The European Physical Journal. Special Topics, 2023, 232 (12), pp.1897-1904. ⟨10.1140/epjs/s11734-023-00928-z⟩ Article dans une revue hal-04304825v1
Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR) Nataša Nadoveza,Ramón L Panadés-Barrueta,Lei Shi,Fabien Gatti,Daniel Peláez The Journal of Chemical Physics, 2023, 158 (11), pp.114109. ⟨10.1063/5.0139224⟩ Article dans une revue hal-04064119v1
Quantum and classical molecular dynamics for H atom scattering from graphene Lei Shi,Markus Schröder,Hans-Dieter Meyer,Daniel Peláez,Alec Wodtkeet al. The Journal of Chemical Physics, 2023, 159 (19), ⟨10.1063/5.0176655⟩ Article dans une revue hal-04351769v1
Charge transfer of polyatomic molecules in ion-atom hybrid traps: Stereodynamics in the millikelvin regime Alexandre Voute,Alexander Dörfler,Laurent Wiesenfeld,Olivier Dulieu,Fabien Gattiet al. Physical Review Research, 2023, 5 (3), pp.L032021. ⟨10.1103/PhysRevResearch.5.L032021⟩ Article dans une revue hal-04260860v1
Rovibrational states calculations of the H&lt;sub&gt;2&lt;/sub&gt;O–HCN heterodimer with the multiconfiguration time dependent Hartree method Hervé Tajouo Tela,Ernesto Quintas-Sánchez,Marie-Lise Dubernet,Yohann Scribano,Richard Daweset al. Physical Chemistry Chemical Physics, 2023, 25, pp.31813-31824. ⟨10.1039/D3CP03225F⟩ Article dans une revue hal-04304761v1
Quantum and classical molecular dynamics for H atom scattering from graphene Lei Shi,Markus Schröder,Hans-Dieter Meyer,Daniel Peláez,Alec M Wodtkeet al. The Journal of Chemical Physics, 2023, 159 (19), pp.194102. ⟨10.1063/5.0176655⟩ Article dans une revue hal-04304720v1
Laser control strategies in full dimensional funneling dynamics: The case of pyrazine Samrit Mainali,Fabien Gatti,Osman Atabek Chinese Optics Letters, 2022, 20 (10), pp.100007. ⟨10.3788/COL202220.100007⟩ Article dans une revue hal-03774076v1
Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator Souvik Mandal,Fabien Gatti,Oussama Bindech,Roberto Marquardt,Jean-Christophe Tremblay The Journal of Chemical Physics, 2022, 156 (9), pp.094109. ⟨10.1063/5.0079735⟩ Article dans une revue hal-03774090v1
The coupling of the hydrated proton to its first solvation shell Markus Schröder,Fabien Gatti,David Lauvergnat,Hans-Dieter Meyer,Oriol Vendrell Nature Communications, 2022, 13, pp.6170. ⟨10.1038/s41467-022-33650-w⟩ Article dans une revue hal-03774070v1
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics Shanyu Han,Markus Schröder,Fabien Gatti,Hans-Dieter Meyer,David Lauvergnatet al. Journal of Chemical Theory and Computation, 2022, 18 (8), pp.4627-4638. ⟨10.1021/acs.jctc.2c00370⟩ Article dans une revue hal-03774051v1
Multilayer Multiconfiguration Time-Dependent Hartree Study on the Mode-/Bond-Specific Quantum Dynamics of Water Dissociation on Cu(111) Qingfei Song,Xingyu Zhang,Fabien Gatti,Zekai Miao,Qiuyu Zhanget al. Journal of Physical Chemistry A, 2022, 126, pp.36. ⟨10.1021/acs.jpca.2c03092⟩ Article dans une revue hal-03774063v1
Intramolecular vibrational redistribution in formic acid and its deuterated forms Antoine Aerts,Alex Brown,Fabien Gatti The Journal of Chemical Physics, 2022, 157 (1), pp.014306. ⟨10.1063/5.0098819⟩ Article dans une revue hal-03774038v1
Stochastic Multi Configuration Time-Dependent Hartree for Dissipative Quantum Dynamics with Strong Intramolecular Coupling Souvik Mandal,Fabien Gatti,Oussama Bindech,Roberto Marquardt,Jean Christophe Tremblay The Journal of Chemical Physics, 2022, 157 (14), pp.144105. ⟨10.1063/5.0105308⟩ Article dans une revue hal-03774088v1
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 Samrit Mainali,Fabien Gatti,Dmitri Iouchtchenko,Pierre-Nicholas Roy,Hans-Dieter Meyer The Journal of Chemical Physics, 2021, 154 (17), pp.174106. ⟨10.1063/5.0047090⟩ Article dans une revue hal-03232436v1
Full dimensional quantum dynamics study of isotope effects for the H 2 +NH 2 /ND 2 /NHD and H 2 /D 2 /HD+NH 2 reactions Zhang Donghui,Xiaoren Zhang,Zhaojun Zhang,Fabien Gatti,Dong Zhang The Journal of Chemical Physics, 2021, 154 (7), pp.074301. ⟨10.1063/5.0040002⟩ Article dans une revue hal-03064558v1
Full-dimensional quantum dynamics study of isotope effects for the H 2 + NH 2 /ND 2 /NHD and H 2 /D 2 /HD + NH 2 reactions Xiaoren Zhang,Zhaojun Zhang,Fabien Gatti,Dong Zhang The Journal of Chemical Physics, 2021, 154 (7), pp.074301. ⟨10.1063/5.0040002⟩ Article dans une revue hal-03143281v1
Femtochemistry of bimolecular reactions from weakly bound complexes: computational study of the H + H ′ OD − −− → H ′ OH + D/HOD + H ′ exchange reactions Alexandre Voute,Fabien Gatti,Klaus B Møller,Niels E Henriksen Physical Chemistry Chemical Physics, In press, ⟨10.1039/D1CP04391A⟩ Article dans une revue hal-03434825v1
Theoretical investigation of the H + HD → D + H$_2$ chemical reaction for astrophysical applications: A state-to-state quasi-classical study Duncan Bossion,Steve Ndengue,H. D. Meyer,Fabien Gatti,Yohann Scribano The Journal of Chemical Physics, 2020, 153 (8), pp.081102. ⟨10.1063/5.0017697⟩ Article dans une revue hal-03064481v1
Full-dimensional quantum mechanical calculations of the reaction probability of the H + CH4 reaction based on a mixed Jacobi and Radau description Zhaojun Zhang,Fabien Gatti,Dong H Zhang The Journal of Chemical Physics, 2020, 152 (20), pp.201101. ⟨10.1063/5.0009721⟩ Article dans une revue hal-02964570v1
Full dimensional quantum mechanical calculations of the reaction probability of the H + NH 3 collision based on a mixed Jacobi and Radau description Zhaojun Zhang,Fabien Gatti,Dong Zhang The Journal of Chemical Physics, 2019, 150 (20), pp.204301. ⟨10.1063/1.5096047⟩ Article dans une revue hal-02392375v1
State-to-state inelastic rotational cross sections in ﬁve-atom systems with the multiconfiguration time dependent Hartree method Steve Ndengue,Yohann Scribano,Fabien Gatti,Richard Dawes The Journal of Chemical Physics, 2019, 151 (13), pp.134301. ⟨10.1063/1.5119381⟩ Article dans une revue hal-02179642v1
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 Chi Hong Yuen,Chi Hong Yuen,David Lapierre,Fabien Gatti,Viatcheslav Kokooulineet al. Journal of Physical Chemistry A, 2019, 123 (36), pp.7733-7743. ⟨10.1021/acs.jpca.9b06139⟩ Article dans une revue hal-02392372v1
A generalized vibronic-coupling Hamiltonian for molecules without symmetry: Application to the photoisomerization of benzopyran Benjamin Gonon,Benjamin Lasorne,Gabriel Karras,Loïc Joubert-Doriol,David Lauvergnatet al. The Journal of Chemical Physics, 2019, 150 (12), pp.124109. ⟨10.1063/1.5085059⟩ Article dans une revue hal-02108321v1
Femtosecond wave-packet revivals in ozone T. Latka,V. Shirvanyan,M. Ossiander,O. Razskazovskaya,A. Guggenmoset al. Physical Review A, 2019, 99 (6), pp.063405. ⟨10.1103/PhysRevA.99.063405⟩ Article dans une revue hal-02160477v1
Intermolecular rovibrational bound states of H2O H2 dimer from a MultiConfiguration Time Dependent Hartree approach Steve Ndengué,Yohann Scribano,David Benoit,Fabien Gatti,Richard Dawes Chemical Physics Letters, 2019, 715, pp.347-353. ⟨10.1016/j.cplett.2018.11.035⟩ Article dans une revue hal-03063989v1
Molecular dynamics simulated by photons Fabien Gatti Nature, 2018, 557 (7707), pp.641-642. ⟨10.1038/d41586-018-05245-3⟩ Article dans une revue hal-03141914v1
CO quantum dynamics diffusion on Cu(1 0 0) David Zanuttini,Fabien Gatti,Roberto Marquardt Chemical Physics, 2018, 509, pp.3 - 12. ⟨10.1016/j.chemphys.2018.03.037⟩ Article dans une revue hal-01838626v1
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 Zhiqiang Zhao,Jun Chen,Zhaojun Zhang,Dong Zhang,Xiao-Gang Wanget al. The Journal of Chemical Physics, 2018, 148 (7), pp.074113. ⟨10.1063/1.5019323⟩ Article dans une revue hal-02435830v1
Multidimensional Quantum Mechanical Modeling of Electron Transfer and Electronic Coherence in Plant Cryptochromes: The Role of Initial Bath Conditions David Mendive-Tapia,Etienne Mangaud,Thiago Firmino,Aurélien de la Lande,Michèle Desouter-Lecomteet al. Journal of Physical Chemistry B, 2018, 122 (1), pp.126 - 136. ⟨10.1021/acs.jpcb.7b10412⟩ Article dans une revue hal-01702854v1
Influence of Renner–Teller Coupling between Electronic States on H + CO Inelastic Scattering Steve Ndengué,Richard Dawes,Fabien Gatti,Hua Guo Journal of Physical Chemistry A, 2018, 122 (31), pp.6381-6390. ⟨10.1021/acs.jpca.8b05235⟩ Article dans une revue hal-04457496v1
Towards a systematic convergence of Multi-Layer (ML) Multi-Configuration Time-Dependent Hartree nuclear wavefunctions: The ML-spawning algorithm David Mendive-Tapia,Thiago Firmino,Hans-Dieter Meyer,Fabien Gatti Chemical Physics, 2017, 482, pp.113-123. ⟨10.1016/j.chemphys.2016.08.031⟩ Article dans une revue hal-02018554v1
On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections Benjamin Gonon,Aurelie Perveaux,Fabien Gatti,David Lauvergnat,Benjamin Lasorne The Journal of Chemical Physics, 2017, 147 (11), pp.114114. ⟨10.1063/1.4991635⟩ Article dans une revue hal-02343838v1
Atom-triatom rigid rotor inelastic scattering with the MultiConfiguration Time Dependent Hartree approach Steve Ndengue,Richard Dawes,Fabien Gatti,Hans-Dieter Meyer Chemical Physics Letters, 2017, 668, pp.42-46. ⟨10.1016/j.cplett.2016.12.012⟩ Article dans une revue hal-02018547v1
H 2 /LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface A. S Muzas,M. del Cueto,Fabien Gatti,M. Somers,G. J Kroeset al. Physical Review B, 2017, 96 (20), ⟨10.1103/PhysRevB.96.205432⟩ Article dans une revue hal-02392379v1
Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane Zhiqiang Zhao,Jun Chen,Zhaojun Zhang,Zhang Donghui,David Lauvergnatet al. The Journal of Chemical Physics, 2016, 144 (20), pp.204302. ⟨10.1063/1.4950028⟩ Article dans une revue hal-01342966v1
Role of van der Waals forces in the diffraction of noble gases from metal surfaces M. Del Cueto,A. S. Muzas,G. Füchsel,Fabien Gatti,F. Martinet al. Physical Review B, 2016, 93, pp.060301. ⟨10.1103/PhysRevB.93.060301⟩ Article dans une revue hal-01342962v1
Quantum effects in ultrafast electron transfers within cryptochromes Thiago Firmino,Etienne Mangaud,Fabien Cailliez,Adrien Devolder,David Mendive-Tapiaet al. Physical Chemistry Chemical Physics, 2016, 18, pp.21442. ⟨10.1039/c6cp02809h⟩ Article dans une revue hal-01351594v1
Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectra Piero Decleva,Nicola Quadri,Aurelie Perveaux,David Lauvergnat,Fabien Gattiet al. Scientific Reports, 2016, 6 (1), ⟨10.1038/srep36613⟩ Article dans une revue hal-01508607v1
Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence A. S. Muzas,Fabien Gatti,F. Martin,C. Diaz Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2016, 382, pp.49. ⟨10.1016/j.nimb.2016.04.031⟩ Article dans une revue hal-01354728v1
Quantum dynamics of the photostability of pyrazine Matthieu Sala,Stephane Guerin,Fabien Gatti Physical Chemistry Chemical Physics, 2015, ⟨10.1039/C5CP04605J⟩ Article dans une revue hal-01203786v1
Rotational Excitations in CO–CO Collisions at Low Temperature: Time-Independent and Multiconfigurational Time-Dependent Hartree Calculations Steve Ndengué,Dawes Richard,Fabien Gatti Journal of Physical Chemistry A, 2015, 119, pp.7712. ⟨10.1021/acs.jpca.5b01022⟩ Article dans une revue hal-01181232v1
Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method Steve Ndengué,Dawes Richard,Fabien Gatti,Hans-Dieter Meyer Journal of Physical Chemistry A, 2015, ⟨10.1021/acs.jpca.5b04642⟩ Article dans une revue hal-01203781v1
Laser control of the radiationless decay in pyrazine using the dynamic Stark effect Matthieu Sala,Mohamad Saab,Benjamin Lasorne,Fabien Gatti,Stephane Guerin The Journal of Chemical Physics, 2014, 140, pp.194309. ⟨10.1063/1.4875736⟩ Article dans une revue hal-00994119v1
Coherent destruction of tunneling in a six-dimensional model of NHD2: A computational study using the multi-configuration time-dependent Hartree method Matthieu Sala,Fabien Gatti,Stephane Guerin The Journal of Chemical Physics, 2014, 141, pp.164326. ⟨10.1063/1.4900518⟩ Article dans une revue hal-01079957v1
A quantum dynamics study of the benzopyran ring opening guided by laser pulses Mohamad Saab,Loic Joubert Doriol,Benjamin Lasorne,Stephane Guerin,Fabien Gatti Chemical Physics, 2014, 442, pp.93. ⟨10.1016/j.chemphys.2014.01.016⟩ Article dans une revue istex hal-01070226v1
The role of the low-lying dark np* states in the photophysics of pyrazine: a quantum dynamics study Matthieu Sala,Benjamin Lasorne,Fabien Gatti,Stephane Guerin Physical Chemistry Chemical Physics, 2014, 16, pp.15957. ⟨10.1039/c4cp02165g⟩ Article dans une revue hal-01021441v1
Monitoring the Birth of an Electronic Wavepacket in a Molecule with Attosecond Time-Resolved Photoelectron Spectroscopy Aurélie Perveaux,David Lauvergnat,Fabien Gatti,Gábor J. Halász,Agnes Viboket al. Journal of Physical Chemistry A, 2014, 118 (38), pp.8773-8778. ⟨10.1021/jp508218n⟩ Article dans une revue hal-01070438v1
Symmetry and Group Theory and Its Application to Few-Body Physics Xiao-Yan Gu,Fabien Gatti,Shi-Hai Dong,Jian-Qiang Sun Advances in Mathematical Physics, 2014, 214, pp.1. ⟨10.1155/2014/486420⟩ Article dans une revue hal-01099722v1
Ozone Photolysis : strong isotopologue/isotopomer selectivity in the stratosphere Steve Ndengué,Sasha Madronich,Fabien Gatti,Hans-Dieter Meyer,Rémy Jostet al. Journal of Geophysical Research: Atmospheres, 2014, 119, pp.4286. ⟨10.1002/2013JD020033⟩ Article dans une revue hal-00985059v1
Vertical transition energies vs. absorption maxima: Illustration with the UV absorption spectrum of ethylene Benjamin Lasorne,Joaquim Jornet-Somoza,Hans-Dieter Meyer,David Lauvergnat,Michael A. Robbet al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2014, 119, pp.52. ⟨10.1016/j.saa.2013.04.078⟩ Article dans une revue istex hal-00905569v1
Attosecond electronic and nuclear quantum photodynamics of ozone: time-dependent Dyson orbitals and dipole Aurélie Perveaux,David Lauvergnat,Benjamin Lasorne,Fabien Gatti,Michael A. Robbet al. Journal of Physics B: Atomic, Molecular and Optical Physics, 2014, 47, pp.124010. ⟨10.1088/0953-4075/47/12/124010⟩ Article dans une revue hal-01004456v1
Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations Thiago Firmino,Roberto Marquardt,Fabien Gatti,Dong Wei Journal of Physical Chemistry Letters, 2014, 5, pp.4270. ⟨10.1021/jz502251w⟩ Article dans une revue hal-01089731v1
Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect Mohamad Saab,Matthieu Sala,Benjamin Lasorne,Fabien Gatti,Stephane Guerin The Journal of Chemical Physics, 2014, 141, pp.134114. ⟨10.1063/1.4896938⟩ Article dans une revue hal-01071860v1
Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach Kevyan Sadri,David Lauvergnat,Fabien Gatti,Hans-Dieter Meyer The Journal of Chemical Physics, 2014, 141, pp.114101. ⟨10.1063/1.4895557⟩ Article dans une revue hal-01064434v1
A generalised vibronic-coupling Hamiltonian model for benzopyran Loic Joubert Doriol,Benjamin Lasorne,David Lauvergnat,Hans-Dieter Meyer,Fabien Gatti The Journal of Chemical Physics, 2014, 140, pp.044301. ⟨10.1063/1.4861226⟩ Article dans une revue hal-00935775v1
Comparison of the multi-configuration, time-dependent Hartree (MCTDH) method with the Arthurs and Dalgarno coupled-channel method for rotationally inelastic scattering R. F. Malenda,Fabien Gatti,Hans-Dieter Meyer,Dahbia Talbi,Peet Hickman Chemical Physics Letters, 2013, 585, pp.184. ⟨10.1016/j.cplett.2013.08.083⟩ Article dans une revue istex hal-00870861v1
Reaction surface approach to multimode vibronic coupling problems: General framework and application to furan E. V. Gromov,V. Sivaranjana Reddy,Fabien Gatti,Horst Köppel The Journal of Chemical Physics, 2013, 139, pp.234306. ⟨10.1063/1.4845215⟩ Article dans une revue hal-00920844v1
Coherence revival during the attosecond electronic and nuclear quantum photodynamics of the ozone molecule Gábor J. Halász,Aurelie Perveaux,Benjamin Lasorne,Michael A. Robb,Fabien Gattiet al. Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2013, 88 (2), pp.023425. ⟨10.1103/PhysRevA.88.023425⟩ Article dans une revue hal-01250412v1
Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities Mamadou Ndong,André Nauts,Loic Joubert Doriol,Hans-Dieter Meyer,Fabien Gattiet al. The Journal of Chemical Physics, 2013, 139, pp.204107. ⟨10.1063/1.4828729⟩ Article dans une revue hal-00910231v1
Ozone photodissociation : isotopic and electronic branching ratios for asymmetric isotopologues Steve Ndengué,Reinhard Schincke,Fabien Gatti,Hans-Dieter Meyer,Rémy Jost Journal of Physical Chemistry A, 2012, 116 (50), pp.12271-12279. ⟨10.1021/jp307195v⟩ Article dans une revue hal-00752760v1
Simulation of laser-induced quantum dynamics of the electronic and nuclear motion in the ozone molecule on the attosecond time scale Gabor B. Halasz,Aurélie Perveaux,Benjamin Lasorne,Michael A. Robb,Fabien Gattiet al. Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2012, 86, pp.043426. ⟨10.1103/PhysRevA.86.043426⟩ Article dans une revue hal-00744413v1
Rovibrational energy transfer in collisions of H2 with D2. A full-dimensional wave packet propagation study Frank Otto,Fabien Gatti,Hans-Dieter Meyer Molecular Physics, 2012, 110, pp.619. ⟨10.1080/00268976.2012.667165⟩ Article dans une revue hal-00706697v1
Comparison of the Huggins band for six ozone isotopologues : vibrational levels and Absorption Cross Section Steve Ndengué,Reinhard Schincke,Fabien Gatti,Hans-Dieter Meyer,Rémy Jost Journal of Physical Chemistry A, 2012, 116, pp.12271. ⟨10.1021/jp3064382⟩ Article dans une revue hal-00752754v1
Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm Loic Joubert Doriol,Benjamin Lasorne,Fabien Gatti,Markus Schröder,Oriol Vendrellet al. Computational and Theoretical Chemistry, 2012, 990, pp.75. ⟨10.1016/j.comptc.2011.12.015⟩ Article dans une revue istex hal-00706702v1
Stereomutation in vibrationally excited NHD2 Fabien Gatti,Roberto Marquardt Computational and Theoretical Chemistry, 2012, 990, pp.90. ⟨10.1016/j.comptc.2011.11.037⟩ Article dans une revue istex hal-00706699v1
Effect of the overall rotation on the cis-trans isomerization of HONO induced by an external field Matthieu Sala,Fabien Gatti,David Lauvergnat,Hans-Dieter Meyer Physical Chemistry Chemical Physics, 2012, 14, pp.3791. ⟨10.1039/c2cp23709a⟩ Article dans une revue hal-00672953v1
A generalised 17-state vibronic-coupling Hamiltonian model for ethylene Joaquim Jornet Somoza,Benjamin Lasorne,Michael A. Robb,Hans-Dieter Meyer,David Lauvergnatet al. The Journal of Chemical Physics, 2012, 137, pp.084304. ⟨10.1063/1.4745861⟩ Article dans une revue hal-00725502v1
Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach Mamadou Ndong,Loic Joubert Doriol,H.-D. Meyer,André Nauts,Fabien Gattiet al. The Journal of Chemical Physics, 2012, 136, pp.034107. ⟨10.1063/1.3675163⟩ Article dans une revue hal-00660820v1
THz Spectroscopy Using Low Temperature Mesoscopic Devices M. Dell'Anna,V. Antonov,D. Bagliani,M. Biasotti,J.-L. Coutazet al. Journal of Low Temperature Physics, 2012, 167, pp.467-472. ⟨10.1007/s10909-012-0599-2⟩ Article dans une revue istex hal-00977834v1
Numeric kinetic energy operators for molecules in polyspherical coordinates Kevyan Sadri,David Lauvergnat,Fabien Gatti,Hans-Dieter Meyer The Journal of Chemical Physics, 2012, 136, pp.234112. ⟨10.1063/1.4729536⟩ Article dans une revue hal-00711005v1
Laser-induced enhancement of tunneling in NHD2 Matthieu Sala,Fabien Gatti,Roberto Marquardt,Hans-Dieter Meyer,Stephane Guerin The Journal of Chemical Physics, 2012, 136, pp.194308/1. ⟨10.1063/1.4718591⟩ Article dans une revue hal-00706705v1
Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach Markus Schröder,Fabien Gatti,Hans-Dieter Meyer The Journal of Chemical Physics, 2011, 134, pp.234307. ⟨10.1063/1.3600343⟩ Article dans une revue hal-00601672v1
Calculation of dissociating autoionizing states using the block diagonalization method: Application to N2H Peet Hickman,D. Kashinski,Ruthie Malenda,Fabien Gatti,Dahbia Talbi Journal of Physics: Conference Series, 2011, 300 (1), pp.012016. ⟨10.1088/1742-6596/300/1/012016⟩ Article dans une revue hal-00610939v1
Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy Lluis Blancafort,Fabien Gatti,Hans-Dieter Meyer The Journal of Chemical Physics, 2011, 135, pp.134303. ⟨10.1063/1.3643767⟩ Article dans une revue hal-00628827v1
Ab initio quantum dynamical study of photoinduced ring opening in furan E. V. Gromov,Camille Lévêque,Fabien Gatti,Irene Burghardt,Horst Köppel The Journal of Chemical Physics, 2011, 135, pp.164305. ⟨10.1063/1.3653792⟩ Article dans une revue hal-00636052v1
Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration G. P. Krishnamohan,R. A. Olsen,Fabien Gatti,Sylvain Woittequand,Geert-Jan Kroes The Journal of Chemical Physics, 2010, 133, pp.144308. ⟨10.1063/1.3491031⟩ Article dans une revue hal-00526428v1
Full dimensional quantum dynamics of vibrationally highly excited NHD2 R. Marquardt,M. Sanrey,Fabien Gatti,Frédéric Le Quéré The Journal of Chemical Physics, 2010, 133 (1), pp.174302. ⟨10.1063/1.3496374⟩ Article dans une revue hal-00711155v1
The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation Benjamin Lasorne,Michael A. Robb,H.-D. Meyer,Fabien Gatti Chemical Physics, 2010, 377, pp.30. ⟨10.1016/j.chemphys.2010.08.011⟩ Article dans une revue hal-00538796v1
Unusual commutation relations in physics André Nauts,Fabien Gatti American Journal of Physics, 2010, 78, pp.1365. ⟨10.1119/1.3482257⟩ Article dans une revue hal-00538801v1
Non-mass dependent photodissociation rates of ozone isotopologues from ab-initio absorption cross sections and experimental actinic flux Steve Ndengué,Rémy Jost,Fabien Gatti,Reinhard Schinke,Sasha Madronich EGU General Assembly 2010, 2010, 12, pp.14841 Article dans une revue hal-00997501v1
Absorption Cross Section of Ozone Isotopologues Calculated with the Multiconfiguration Time-Dependent Hartree (MCTDH) Method: I. The Hartley and Huggins Bands. Steve Ndengué,Fabien Gatti,Reinhard Schincke,Hans-Dieter Meyer,Rémy Jost Journal of Physical Chemistry A, 2010, 114, pp.9855. ⟨10.1021/jp103266m⟩ Article dans une revue hal-00522288v1
Theoretical study of photoinduced ring-opening in furan E. V. Gromov,A. B. Trofimov,Fabien Gatti,Horst Köppel The Journal of Chemical Physics, 2010, 133, pp.164309. ⟨10.1063/1.3493451⟩ Article dans une revue hal-00529618v1
Renner-Teller effect in linear tetra-atomic molecules. II. Rovibronic levels analysis of the X2Πu electronic state of HCCH+ L. Jutier,Céline Léonard,Fabien Gatti The Journal of Chemical Physics, 2009, 130 (13), pp.134302. ⟨10.1063/1.3089356⟩ Article dans une revue hal-00716141v1
Renner-Teller effect in linear tetra-atomic molecules. I. Variational method including couplings between all degrees of freedom on six-dimensional potential energy surfaces L. Jutier,Céline Léonard,Fabien Gatti The Journal of Chemical Physics, 2009, 130 (13), pp.134301. ⟨10.1063/1.3089354⟩ Article dans une revue hal-00716139v1
Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation Oriol Vendrell,Fabien Gatti,Hans-Dieter Meyer Angewandte Chemie International Edition, 2009, 48, pp.352. ⟨10.1002/anie.200804646⟩ Article dans une revue hal-00347946v1
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. Oriol Vendrell,Michael Brill,Fabien Gatti,David Lauvergnat,Hans-Dieter Meyer The Journal of Chemical Physics, 2009, pp.234305. ⟨10.1063/1.3152488⟩ Article dans une revue hal-00412641v1
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)] Frank Otto,Fabien Gatti,Hans-Dieter Meyer The Journal of Chemical Physics, 2009, 131 (4), pp.049901. ⟨10.1063/1.3185353⟩ Article dans une revue hal-02022035v1
Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach Fabien Gatti,Christophe Iung Physics Reports, 2009, 484, pp.1. ⟨10.1016/j.physrep.2009.05.003⟩ Article dans une revue hal-00412650v1
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. Oriol Vendrell,Fabien Gatti,Hans-Dieter Meyer The Journal of Chemical Physics, 2009, 131, pp.034308. ⟨10.1063/1.3183166⟩ Article dans une revue hal-00412649v1
Rotational excitations in para-H2+para-H2 collisions: Full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces Frank Otto,Fabien Gatti,Hans-Dieter Meyer The Journal of Chemical Physics, 2008, 128, pp.064305. ⟨10.1063/1.2826379⟩ Article dans une revue hal-00252000v1
Computation of vibrational energy levels of Fluoroform using the MCTDH method. Loic Joubert Doriol,Fabien Gatti,Christophe Iung,Hans-Dieter Meyer The Journal of Chemical Physics, 2008, 129, pp.224109. ⟨10.1063/1.3020716⟩ Article dans une revue hal-00347926v1
Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field Gauthier Pasin,Christophe Iung,Fabien Gatti,Falk Richter,Céline Léonardet al. The Journal of Chemical Physics, 2008, 129 (14), pp.144304. ⟨10.1063/1.2991411⟩ Article dans une revue hal-00828685v1
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 Gauthier Pasin,Christophe Iung,Fabien Gatti,Hans-Dieter Meyer The Journal of Chemical Physics, 2007, 126, pp.024302. ⟨10.1063/1.2402920⟩ Article dans une revue hal-00171302v1
Photoinduced nonadiabatic dynamics of ethene: Six-dimensional wave packet propagations using two different approximations of the kinetic energy operator Michael Brill,Fabien Gatti,David Lauvergnat,Hans-Dieter Meyer Chemical Physics, 2007, 338, pp.186-199. ⟨10.1016/j.chemphys.2007.04.002⟩ Article dans une revue istex hal-00171309v1
Dynamics and Infrared Spectroscopy of the ProtonatedWater Dimer Oriol Vendrell,Fabien Gatti,Hans-Dieter Meyer Angewandte Chemie, 2007, 46, pp.6918. ⟨10.1002/anie.200702201⟩ Article dans une revue hal-00171294v1
Rovibrational energy transfer in ortho-H2 + para-H2 collisions A. N. Panda,Frank Otto,H.-D. Meyer,Fabien Gatti The Journal of Chemical Physics, 2007, 127, pp.114310. ⟨10.1063/1.2776266⟩ Article dans une revue hal-00171328v1
Full Dimensional (15D) Quantum-Dynamical Simulation of the Protonated Water-Dimer II: Infrared Spectrum and Vibrational Dynamics. Oriol Vendrell,Fabien Gatti,H.-D. Meyer The Journal of Chemical Physics, 2007, 127 (18), pp.184303. ⟨10.1063/1.2787596⟩ Article dans une revue hal-00171333v1
Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field Falk Richter,Fabien Gatti,Céline Léonard,Frederic Le Quere,Hans-Dieter Meyer The Journal of Chemical Physics, 2007, 127, pp.164315. ⟨10.1063/1.2784553⟩ Article dans une revue hal-00184763v1
Dynamik und Infrarotspektroskopie des protonierten Wasser- Dimers Oriol Vendrell,Fabien Gatti,Hans-Dieter Meyer Angewandte Chemie, 2007, 119, pp.7043. ⟨10.1002/ange.200702201⟩ Article dans une revue istex hal-00171299v1
Full Dimensional (15D) Quantum-Dynamical Simulation of the Protonated Water-Dimer I: Hamiltonian Setup and Analysis of the Ground Vibrational State. Oriol Vendrell,Fabien Gatti,D. Lauvergnat,H.-D. Meyer The Journal of Chemical Physics, 2007, 127 (18), pp.184302. ⟨10.1063/1.2787588⟩ Article dans une revue hal-00171330v1
Multidimensional Quantum Dynamical Study of â-Hydrogen Transfer in a Cationic Rhodium Complex Maik Bittner,Horst Köppel,Fabien Gatti Journal of Physical Chemistry A, 2007, 111, pp.2407. ⟨10.1021/jp0668955⟩ Article dans une revue istex hal-00171304v1
Calculation and selective population of vibrational levels with the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm Hans-Dieter Meyer,Frédéric Le Quéré,Céline Léonard,Fabien Gatti Chemical Physics, 2006, 329, pp.179. ⟨10.1016/j.chemphys.2006.06.002⟩ Article dans une revue istex hal-00171319v1
Theoretical investigation of intramolecular vibrational energy redistribution in highly excited HFCO Gauthier Pasin,Fabien Gatti,Christophe Iung,Hans-Dieter Meyer The Journal of Chemical Physics, 2006, 124, pp.194304. ⟨10.1063/1.2192499⟩ Article dans une revue hal-00171314v1
Novel perspectives in quantum dynamics Fabien Gatti Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2006, 116, pp.60. ⟨10.1007/s00214-005-0023-y⟩ Article dans une revue istex hal-00171324v1
Polyspherical Parametrization of an N-Atom System: Principles and Applications Christophe Iung,Fabien Gatti International Journal of Quantum Chemistry, 2006, 106, pp.130. ⟨10.1002/qua.20728⟩ Article dans une revue istex hal-00171320v1
Wave packet study of the UV photodissociation of the Ar&lt;sub&gt;2&lt;/sub&gt;HBr complex Brigitte Pouilly,Maurice Monnerville,Fabien Gatti,Hans-Dieter Meyer The Journal of Chemical Physics, 2005, 122, pp.184313. ⟨10.1063/1.1891725⟩ Article dans une revue hal-00382926v1
Rotational excitation cross sections of para-H2&lt;/sub&gt; plus para-H&lt;sub&gt;2&lt;/sub&gt; collisions. A full-dimensional wave-packet propagation study using an exact form of the kinetic energy Fabien Gatti,Frank Otto,Suren Sukiasyan,Hans-Dieter Meyer The Journal of Chemical Physics, 2005, 123, pp.174311. ⟨10.1063/1.2085167⟩ Article dans une revue hal-00382920v1
Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark: HCN -&gt; CNH isomerization Benjamin Lasorne,Fabien Gatti,Ezinvi Baloitcha,Hans-Dieter Meyer,Michèle Desouter-Lecomte The Journal of Chemical Physics, 2004, 121 (2), pp.644-654. ⟨10.1063/1.1760713⟩ Article dans une revue hal-01053337v1
Intramolecular vibrational energy redistribution in toluene: a nine-dimensional quantum mechanical study using the MCTDH algorithm Fabien Gatti,Hans-Dieter Meyer Chemical Physics, 2004, 304 (1-2), pp.3-15. ⟨10.1016/j.chemphys.2004.06.006⟩ Article dans une revue istex hal-02021863v1
A study of the mode-selective trans–cis isomerization in HONO using ab initio methodology Falk Richter,Majdi Hochlaf,Pavel Rosmus,Fabien Gatti,Hans-Dieter Meyer The Journal of Chemical Physics, 2004, 120 (3), pp.1306 - 1317. ⟨10.1063/1.1632471⟩ Article dans une revue hal-01622992v1
Intramolecular vibrational energy redistribution in the highly excited fluoroform molecule: A quantum mechanical study using the multiconfiguration time-dependent Hartree algorithm Christophe Iung,Fabien Gatti,Hans-Dieter Meyer The Journal of Chemical Physics, 2004, 120 (15), pp.6992-6998. ⟨10.1063/1.1668639⟩ Article dans une revue hal-02021861v1
The Jacobi–Wilson method: A new approach to the description of polyatomic molecules Claude Leforestier,Alexandra Viel,Fabien Gatti,Claudio Muñoz,Christophe Iung The Journal of Chemical Physics, 2001, 114 (5), pp.2099-2105. ⟨10.1063/1.1337048⟩ Article dans une revue hal-01118225v1
A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalisation methods for computing bound-state spectra. Application to HO2 Fabien Gatti,M.H. Beck,Graham A. Worth,Hans-Dieter Meyer Physical Chemistry Chemical Physics, 2001, 3 (9), pp.1576-1582. ⟨10.1039/b009949j⟩ Article dans une revue hal-02047017v1
Vector parametrization of the N-atom problem in quantum mechanics with non-orthogonal coordinates Christophe Iung,Fabien Gatti,Alexandra Viel,Xavier Chapuisat Physical Chemistry Chemical Physics, 1999, 1 (15), pp.3377-3385. ⟨10.1039/a903466h⟩ Article dans une revue istex hal-01117507v1

Communication dans un congrès (1)

Infrared spectrum of the Eigen cation Fabien Gatti,David Lauvergnat,Oriol Vendrell,Markus Schröder,Hans-Dieter Meyer Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems, Jun 2022, Telluride, United States Communication dans un congrès hal-04414713v1

Ouvrages (3)

Applications of Quantum Dynamics in Chemistry Fabien Gatti,Benjamin Lasorne,Hans-Dieter Meyer,André Nauts Springer International Publishing, 98, 2017, Lecture Notes in Chemistry, 978-3-319-53921-8. ⟨10.1007/978-3-319-53923-2⟩ Ouvrages hal-01630051v1
Molecular Quantum Dynamics Fabien Gatti Springer, pp.282, 2014, 978-3-642-45289-5. ⟨10.1007/978-3-642-45290-1⟩ Ouvrages hal-01003499v1
Multidimensional Quantum Dynamics: MCTDH Theory and Applications Hans-Dieter Meyer,Fabien Gatti,Graham A. Worth Wiley-VCH, pp.408, 2009 Ouvrages hal-00347953v1

Chapitre d'ouvrage (4)

Multidimensional Photochemistry Model: Application to Aminobenzonitrile and Benzopyran Aurélie Perveaux,Fabien Gatti,Hans-Dieter Meyer,Benjamin Lasorne,David Lauvergnatet al. 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⟩ Chapitre d'ouvrage hal-01213798v1
Full Quantum Calculations of the Diffusion Rate of Adsorbates Thiago Firmino,Roberto Marquardt,Fabien Gatti,Wei Dong,David Zanuttini M. A. Nascimento, J. Maruani, E. J. Brändas, G. Delgado-Barrio. Frontiers in Quantum Methods and Applications in Chemistry and Physics, 29, Springer Verlag, pp.177, 2013, Progress in Theoretical Chemistry and Physics, 978-3-319-14397-2. ⟨10.1007/978-3-319-14397-2⟩ Chapitre d'ouvrage hal-01213802v1
Shared Memory parallelization of the Multi-Configuration Time-Dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water-Dimer Michael R. Brill,O. Vendrell,Fabien Gatti,H.-D. Meyer High Performance Computing in Science and Engineering, Ed. Springer Verlag, pp.141-155, 2007 Chapitre d'ouvrage hal-00347947v1
Theoretical study specific, highly excited states in DFCO Christophe Iung,Gauthier Pasin,Fabien Gatti volume 7, 1416. Lecture Series computer and computational Sciences, VSP, pp.1416, 2006 Chapitre d'ouvrage hal-00174378v1

Proceedings/Recueil des communications (1)

Attosecond electronic and nuclear quantum photodynamics of the ozone molecule Gábor J Halász,Aurelie Perveaux,Benjamin Lasorne,Michael A. Robb,Fabien Gattiet al. PROCESSES IN ISOTOPES AND MOLECULES (PIM 2013), Sep 2013, Cluj Napoca, Romania. 1565 (1), pp.19-23, 2013, AIP Conference Proceedings, ⟨10.1063/1.4833688⟩ Proceedings/Recueil des communications hal-01214258v1