Fabien Gatti

124

Documents

Domaines de recherche

Chimie théorique et/ou physique

Publications

	Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR) Nataša Nadoveza , Ramón Panadés-Barrueta , Lei Shi , Fabien Gatti , Daniel Peláez Journal of Chemical Physics, 2023, 158 (11), ⟨10.1063/5.0139224⟩ Article dans une revue hal-04351758v1
	Charge transfer of polyatomic molecules in ion-atom hybrid traps: Stereodynamics in the millikelvin regime Alexandre Voute , Alexander Dörfler , Laurent Wiesenfeld , Olivier Dulieu , Fabien Gatti Physical Review Research, 2023, 5 (3), pp.L032021. ⟨10.1103/PhysRevResearch.5.L032021⟩ Article dans une revue hal-04260860v1
	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
	Quantum and classical molecular dynamics for H atom scattering from graphene Lei Shi , Markus Schröder , Hans-Dieter Meyer , Daniel Peláez , Alec Wodtke Journal of Chemical Physics, 2023, 159 (19), ⟨10.1063/5.0176655⟩ Article dans une revue hal-04351769v1
	Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR) Nataša Nadoveza , Ramón L Panadés-Barrueta , Lei Shi , Fabien Gatti , Daniel Peláez 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 M Wodtke Journal of Chemical Physics, 2023, 159 (19), pp.194102. ⟨10.1063/5.0176655⟩ Article dans une revue hal-04304720v1
	Rovibrational states calculations of the H₂O–HCN heterodimer with the multiconfiguration time dependent Hartree method Hervé Tajouo Tela , Ernesto Quintas-Sánchez , Marie-Lise Dubernet , Yohann Scribano , Richard Dawes Physical Chemistry Chemical Physics, 2023, 25, pp.31813-31824. ⟨10.1039/D3CP03225F⟩ Article dans une revue hal-04304761v1
	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 Journal of Chemical Physics, 2022, 157 (14), pp.144105. ⟨10.1063/5.0105308⟩ Article dans une revue hal-03774088v1
	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 Lauvergnat Journal of Chemical Theory and Computation, 2022, 18 (8), pp.4627-4638. ⟨10.1021/acs.jctc.2c00370⟩ Article dans une revue hal-03774051v1
	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 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
	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 Zhang 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 Journal of Chemical Physics, 2022, 157 (1), pp.014306. ⟨10.1063/5.0098819⟩ Article dans une revue hal-03774038v1
	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, inPress, ⟨10.1039/D1CP04391A⟩ Article dans une revue hal-03434825v1
	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 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 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 Journal of Chemical Physics, 2021, 154 (7), pp.074301. ⟨10.1063/5.0040002⟩ Article dans une revue hal-03143281v1
	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 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 Journal of Chemical Physics, 2020, 152 (20), pp.201101. ⟨10.1063/5.0009721⟩ Article dans une revue hal-02964570v1
	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
	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 Journal of Chemical Physics, 2019, 150 (20), pp.204301. ⟨10.1063/1.5096047⟩ Article dans une revue hal-02392375v1
	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 Lauvergnat Journal of Chemical Physics, 2019, 150 (12), pp.124109. ⟨10.1063/1.5085059⟩ Article dans une revue hal-02108321v1
	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 Kokoouline Journal of Physical Chemistry A, 2019, 123 (36), pp.7733-7743. ⟨10.1021/acs.jpca.9b06139⟩ Article dans une revue hal-02392372v1
	Femtosecond wave-packet revivals in ozone T. Latka , V. Shirvanyan , M. Ossiander , O. Razskazovskaya , A. Guggenmos Physical Review A, 2019, 99 (6), pp.063405. ⟨10.1103/PhysRevA.99.063405⟩ Article dans une revue hal-02160477v1
	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 Journal of Chemical Physics, 2019, 151 (13), pp.134301. ⟨10.1063/1.5119381⟩ Article dans une revue hal-02179642v1
	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
	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-Lecomte Journal of Physical Chemistry B, 2018, 122 (1), pp.126 - 136. ⟨10.1021/acs.jpcb.7b10412⟩ Article dans une revue hal-01702854v1
	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 Wang Journal of Chemical Physics, 2018, 148 (7), pp.074113. ⟨10.1063/1.5019323⟩ Article dans une revue hal-02435830v1
	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
	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 Kroes Physical Review B, 2017, 96 (20), ⟨10.1103/PhysRevB.96.205432⟩ Article dans une revue hal-02392379v1
	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
	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 Journal of Chemical Physics, 2017, 147 (11), pp.114114. ⟨10.1063/1.4991635⟩ Article dans une revue hal-02343838v1
	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
	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 Lauvergnat Journal of Chemical Physics, 2016, 144 (20), pp.204302. ⟨10.1063/1.4950028⟩ Article dans une revue hal-01342966v1
	Quantum effects in ultrafast electron transfers within cryptochromes Thiago Firmino , Etienne Mangaud , Fabien Cailliez , Adrien Devolder , David Mendive-Tapia Physical Chemistry Chemical Physics, 2016, 18, pp.21442. ⟨10.1039/c6cp02809h⟩ Article dans une revue hal-01351594v1
	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. Martin Physical Review B, 2016, 93, pp.060301. ⟨10.1103/PhysRevB.93.060301⟩ Article dans une revue hal-01342962v1
	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 Gatti Scientific Reports, 2016, 6 (1), ⟨10.1038/srep36613⟩ Article dans une revue hal-01508607v1
	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
	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
	A generalised vibronic-coupling Hamiltonian model for benzopyran Loic Joubert Doriol , Benjamin Lasorne , David Lauvergnat , Hans-Dieter Meyer , Fabien Gatti Journal of Chemical Physics, 2014, 140, pp.044301. ⟨10.1063/1.4861226⟩ Article dans une revue hal-00935775v1
	Laser control of the radiationless decay in pyrazine using the dynamic Stark effect Matthieu Sala , Mohamad Saab , Benjamin Lasorne , Fabien Gatti , Stephane Guerin 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 Journal of Chemical Physics, 2014, 141, pp.164326. ⟨10.1063/1.4900518⟩ Article dans une revue hal-01079957v1
	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
	Attosecond electronic and nuclear quantum photodynamics of ozone: time-dependent Dyson orbitals and dipole Aurélie Perveaux , David Lauvergnat , Benjamin Lasorne , Fabien Gatti , Michael A. Robb 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
	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 Vibok Journal of Physical Chemistry A, 2014, 118 (38), pp.8773-8778. ⟨10.1021/jp508218n⟩ Article dans une revue hal-01070438v1
	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. Robb Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2014, 119, pp.52. ⟨10.1016/j.saa.2013.04.078⟩ Article dans une revue hal-00905569v1
	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 Jost Journal of Geophysical Research: Atmospheres, 2014, 119, pp.4286. ⟨10.1002/2013JD020033⟩ Article dans une revue hal-00985059v1
	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 Journal of Chemical Physics, 2014, 141, pp.114101. ⟨10.1063/1.4895557⟩ Article dans une revue hal-01064434v1
	Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect Mohamad Saab , Matthieu Sala , Benjamin Lasorne , Fabien Gatti , Stephane Guerin Journal of Chemical Physics, 2014, 141, pp.134114. ⟨10.1063/1.4896938⟩ Article dans une revue hal-01071860v1
	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 hal-01070226v1
	Reaction surface approach to multimode vibronic coupling problems: General framework and application to furan E. V. Gromov , V. Sivaranjana Reddy , Fabien Gatti , Horst Köppel Journal of Chemical Physics, 2013, 139, pp.234306. ⟨10.1063/1.4845215⟩ Article dans une revue hal-00920844v1
	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 hal-00870861v1
	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 Gatti Journal of Chemical Physics, 2013, 139, pp.204107. ⟨10.1063/1.4828729⟩ Article dans une revue hal-00910231v1
	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 Gatti 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
	Laser-induced enhancement of tunneling in NHD2 Matthieu Sala , Fabien Gatti , Roberto Marquardt , Hans-Dieter Meyer , Stephane Guerin Journal of Chemical Physics, 2012, 136, pp.194308/1. ⟨10.1063/1.4718591⟩ Article dans une revue hal-00706705v1
	Numeric kinetic energy operators for molecules in polyspherical coordinates Kevyan Sadri , David Lauvergnat , Fabien Gatti , Hans-Dieter Meyer Journal of Chemical Physics, 2012, 136, pp.234112. ⟨10.1063/1.4729536⟩ Article dans une revue hal-00711005v1
	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 Gatti 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
	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 Gatti Journal of Chemical Physics, 2012, 136, pp.034107. ⟨10.1063/1.3675163⟩ Article dans une revue hal-00660820v1
	A generalised 17-state vibronic-coupling Hamiltonian model for ethylene Joaquim Jornet Somoza , Benjamin Lasorne , Michael A. Robb , Hans-Dieter Meyer , David Lauvergnat Journal of Chemical Physics, 2012, 137, pp.084304. ⟨10.1063/1.4745861⟩ Article dans une revue hal-00725502v1
	"THz Spectroscopy Using Low Temperature Mesoscopic Devices" M. Dell'Anna , V. Antonov , D. Bagliani , M. Biasotti , J.-L. Coutaz Journal of Low Temperature Physics, 2012, 167, pp.467-472. ⟨10.1007/s10909-012-0599-2⟩ Article dans une revue hal-00977834v1
	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
	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, pp.12271. ⟨10.1021/jp307195v⟩ Article dans une revue hal-00752760v1
	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 hal-00706699v1
	Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm Loic Joubert Doriol , Benjamin Lasorne , Fabien Gatti , Markus Schröder , Oriol Vendrell Computational and Theoretical Chemistry, 2012, 990, pp.75. ⟨10.1016/j.comptc.2011.12.015⟩ Article dans une revue hal-00706702v1
	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
	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
	Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach Markus Schröder , Fabien Gatti , Hans-Dieter Meyer Journal of Chemical Physics, 2011, 134, pp.234307. ⟨10.1063/1.3600343⟩ Article dans une revue hal-00601672v1
	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 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 Journal of Chemical Physics, 2011, 135, pp.164305. ⟨10.1063/1.3653792⟩ Article dans une revue hal-00636052v1
	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
	Theoretical study of photoinduced ring-opening in furan E. V. Gromov , A. B. Trofimov , Fabien Gatti , Horst Köppel Journal of Chemical Physics, 2010, 133, pp.164309. ⟨10.1063/1.3493451⟩ Article dans une revue hal-00529618v1
	Full dimensional quantum dynamics of vibrationally highly excited NHD2 R. Marquardt , M. Sanrey , Fabien Gatti , Frédéric Le Quéré Journal of Chemical Physics, 2010, 133 (1), pp.174302. ⟨10.1063/1.3496374⟩ Article dans une revue hal-00711155v1
	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 Journal of Chemical Physics, 2010, 133, pp.144308. ⟨10.1063/1.3491031⟩ Article dans une revue hal-00526428v1
	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
	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
	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
	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
	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 Journal of Chemical Physics, 2009, 131, pp.034308. ⟨10.1063/1.3183166⟩ Article dans une revue hal-00412649v1
	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 Journal of Chemical Physics, 2009, pp.234305. ⟨10.1063/1.3152488⟩ Article dans une revue hal-00412641v1
	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 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
	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 Journal of Chemical Physics, 2009, 131 (4), pp.049901. ⟨10.1063/1.3185353⟩ Article dans une revue hal-02022035v1
	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 Journal of Chemical Physics, 2009, 130 (13), pp.134302. ⟨10.1063/1.3089356⟩ Article dans une revue hal-00716141v1
	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 Journal of Chemical Physics, 2008, 128, pp.064305. ⟨10.1063/1.2826379⟩ Article dans une revue hal-00252000v1
	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 Léonard Journal of Chemical Physics, 2008, 129 (14), pp.144304. ⟨10.1063/1.2991411⟩ Article dans une revue hal-00828685v1
	Computation of vibrational energy levels of Fluoroform using the MCTDH method. Loic Joubert Doriol , Fabien Gatti , Christophe Iung , Hans-Dieter Meyer Journal of Chemical Physics, 2008, 129, pp.224109. ⟨10.1063/1.3020716⟩ Article dans une revue hal-00347926v1
	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 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 hal-00171309v1
	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 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 hal-00171299v1
	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 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 Journal of Chemical Physics, 2007, 127 (18), pp.184303. ⟨10.1063/1.2787596⟩ Article dans une revue hal-00171333v1
	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 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 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 hal-00171319v1
	Theoretical investigation of intramolecular vibrational energy redistribution in highly excited HFCO Gauthier Pasin , Fabien Gatti , Christophe Iung , Hans-Dieter Meyer 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 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 hal-00171320v1
	Wave packet study of the UV photodissociation of the Ar₂HBr complex Brigitte Pouilly , Maurice Monnerville , Fabien Gatti , Hans-Dieter Meyer 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 plus para-H₂ 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 Journal of Chemical Physics, 2005, 123, pp.174311. ⟨10.1063/1.2085167⟩ Article dans une revue hal-00382920v1
	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 Journal of Chemical Physics, 2004, 120 (15), pp.6992-6998. ⟨10.1063/1.1668639⟩ Article dans une revue hal-02021861v1
	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 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 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 hal-02021863v1
	Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark: HCN -> CNH isomerization Benjamin Lasorne , Fabien Gatti , Ezinvi Baloitcha , Hans-Dieter Meyer , Michèle Desouter-Lecomte Journal of Chemical Physics, 2004, 121 (2), pp.644-654. ⟨10.1063/1.1760713⟩ Article dans une revue hal-01053337v1
	The Jacobi–Wilson method: A new approach to the description of polyatomic molecules Claude Leforestier , Alexandra Viel , Fabien Gatti , Claudio Muñoz , Christophe Iung 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 hal-01117507v1

	Multidimensional Photochemistry Model: Application to Aminobenzonitrile and Benzopyran Aurélie Perveaux , Fabien Gatti , Hans-Dieter Meyer , Benjamin Lasorne , David Lauvergnat 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

	Attosecond electronic and nuclear quantum photodynamics of the ozone molecule Gábor J Halász , Aurelie Perveaux , Benjamin Lasorne , Michael A. Robb , Fabien Gatti 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

	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

	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

Fabien Gatti

Domaines de recherche

Publications

Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR)

Charge transfer of polyatomic molecules in ion-atom hybrid traps: Stereodynamics in the millikelvin regime

On the sum-of-products to product-of-sums transformation between analytical low-rank approximations in finite basis representation

Quantum and classical molecular dynamics for H atom scattering from graphene

Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR)

Quantum and classical molecular dynamics for H atom scattering from graphene

Rovibrational states calculations of the H2O–HCN heterodimer with the multiconfiguration time dependent Hartree method

Stochastic Multi Configuration Time-Dependent Hartree for Dissipative Quantum Dynamics with Strong Intramolecular Coupling

Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics

Laser control strategies in full dimensional funneling dynamics: The case of pyrazine

Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator

The coupling of the hydrated proton to its first solvation shell

Multilayer Multiconfiguration Time-Dependent Hartree Study on the Mode-/Bond-Specific Quantum Dynamics of Water Dissociation on Cu(111)

Intramolecular vibrational redistribution in formic acid and its deuterated forms

Femtochemistry of bimolecular reactions from weakly bound complexes: computational study of the H + H ′ OD − −− → H ′ OH + D/HOD + H ′ exchange reactions

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

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

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

Theoretical investigation of the H + HD → D + H$_2$ chemical reaction for astrophysical applications: A state-to-state quasi-classical study

Full-dimensional quantum mechanical calculations of the reaction probability of the H + CH4 reaction based on a mixed Jacobi and Radau description

Intermolecular rovibrational bound states of H2O H2 dimer from a MultiConfiguration Time Dependent Hartree approach

Full dimensional quantum mechanical calculations of the reaction probability of the H + NH 3 collision based on a mixed Jacobi and Radau description

A generalized vibronic-coupling Hamiltonian for molecules without symmetry: Application to the photoisomerization of benzopyran

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

Femtosecond wave-packet revivals in ozone

State-to-state inelastic rotational cross sections in ﬁve-atom systems with the multiconfiguration time dependent Hartree method

Molecular dynamics simulated by photons

CO quantum dynamics diffusion on Cu(1 0 0)

Multidimensional Quantum Mechanical Modeling of Electron Transfer and Electronic Coherence in Plant Cryptochromes: The Role of Initial Bath Conditions

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

Influence of Renner–Teller Coupling between Electronic States on H + CO Inelastic Scattering

Towards a systematic convergence of Multi-Layer (ML) Multi-Configuration Time-Dependent Hartree nuclear wavefunctions: The ML-spawning algorithm

H 2 /LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface

Atom-triatom rigid rotor inelastic scattering with the MultiConfiguration Time Dependent Hartree approach

On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections

Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence

Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane

Quantum effects in ultrafast electron transfers within cryptochromes

Role of van der Waals forces in the diffraction of noble gases from metal surfaces

Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectra

Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method

Quantum dynamics of the photostability of pyrazine

Rotational Excitations in CO–CO Collisions at Low Temperature: Time-Independent and Multiconfigurational Time-Dependent Hartree Calculations

A generalised vibronic-coupling Hamiltonian model for benzopyran

Laser control of the radiationless decay in pyrazine using the dynamic Stark effect

Coherent destruction of tunneling in a six-dimensional model of NHD2: A computational study using the multi-configuration time-dependent Hartree method

Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations

Attosecond electronic and nuclear quantum photodynamics of ozone: time-dependent Dyson orbitals and dipole

The role of the low-lying dark np* states in the photophysics of pyrazine: a quantum dynamics study

Monitoring the Birth of an Electronic Wavepacket in a Molecule with Attosecond Time-Resolved Photoelectron Spectroscopy

Vertical transition energies vs. absorption maxima: Illustration with the UV absorption spectrum of ethylene

Symmetry and Group Theory and Its Application to Few-Body Physics

Ozone Photolysis : strong isotopologue/isotopomer selectivity in the stratosphere

Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach

Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect

A quantum dynamics study of the benzopyran ring opening guided by laser pulses

Reaction surface approach to multimode vibronic coupling problems: General framework and application to furan

Comparison of the multi-configuration, time-dependent Hartree (MCTDH) method with the Arthurs and Dalgarno coupled-channel method for rotationally inelastic scattering

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities

Coherence revival during the attosecond electronic and nuclear quantum photodynamics of the ozone molecule

Laser-induced enhancement of tunneling in NHD2

Numeric kinetic energy operators for molecules in polyspherical coordinates

Simulation of laser-induced quantum dynamics of the electronic and nuclear motion in the ozone molecule on the attosecond time scale

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach

A generalised 17-state vibronic-coupling Hamiltonian model for ethylene

"THz Spectroscopy Using Low Temperature Mesoscopic Devices"

Comparison of the Huggins band for six ozone isotopologues : vibrational levels and Absorption Cross Section

Ozone photodissociation : isotopic and electronic branching ratios for asymmetric isotopologues

Stereomutation in vibrationally excited NHD2

Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm

Effect of the overall rotation on the cis-trans isomerization of HONO induced by an external field

Rovibrational energy transfer in collisions of H2 with D2. A full-dimensional wave packet propagation study

Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach

Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy

Ab initio quantum dynamical study of photoinduced ring opening in furan

Calculation of dissociating autoionizing states using the block diagonalization method: Application to N2H

Theoretical study of photoinduced ring-opening in furan

Rovibrational states calculations of the H₂O–HCN heterodimer with the multiconfiguration time dependent Hartree method

Wave packet study of the UV photodissociation of the Ar₂HBr complex

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