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Accueil du site > Personnel > Permanents > Fabien GATTI > Publications

Publications

2016

D. Mendive-Tapia, T. Firmino, H.-D. Meyer, F. Gatti

"Towards a systematic convergence of Multi-Layer (ML) multi-configuration time-dependent Hartree nuclear wavefunctions : the ML-spawning algorithm"
Chem. Phys. (2016) in press

T. Firmino, E. Mangaud, F. Cailliez, A. Devolver, D. Mendive-Tapia, F. Gatti , C Meier, M. Desouter-Lecomte, A. de la Lande

"Quantum Effects in Ultrafast Electron Transfers within Cryptochromes "
P.C.C.P. 18 (2016) 21442

Z. Zhao, J. Chen, Z. Zhang ; D. H. Zhang, D. Lauvergnat and F. Gatti

"Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates : Applications to methane and fluoromethane."
J. Chem. Phys. 114 (2016) 204302.

A. S. Muzas, F. Gatti , F. Martin and C. Diaz

"Diffraction of H from LiF(001) : From slow normal incidence to fast grazing incidence."
Nuclear Instruments and Methods in Physics Research Section B 382 (2016) 49.

M. del Cueto, A. S. Muzas, G. Füchsel, F. Gatti , F. Martin and C. Diaz

" Role of van der Waals forces in the diffraction of noble gases from metal surfaces."
Rapid communications in Physical Review B 93 (2016) 060301.
2015

M. Sala, S. Guérin and F. Gatti

" Quantum dynamics of the photostability of pyrazine."
PCCP 17 (2015) 29397.

S. Ndengué, R. Dawes, F. Gatti and H.-D. Meyer

"Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time Dependent Hartree Method."
JPCA 119 (2015) 12043.

S. Ndengué, R. Dawes and F. Gatti

"Rotational excitations in CO-CO collisions at low temperature : Time Independent and Multiconfiguration Time Depedent Hartree calculations."
JPCA 119 (2015) 7712.
2014

Editor : F. Gatti

"Molecular Quantum Dynamics. From Theory to Applications."
in Physical Chemistry in Action Ed. Springer Verlag 2014.

Gu Xiaoyang, Shi-Hai Dong, Jian-Qiang Sun and F. Gatti

"Symmetry and Group Theory and Its Application to Few-Body Physics"
Advances in Mathematical Physics 214 (2014) 1.

T. Firmino, R. Marquardt F. Gatti and W. Dong

" Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations."
JPCL 5 (2014) 4270.

M. Sala, F. Gatti and S. Guérin

" Coherent destruction of tunneling in a six-dimensional model of NHD2 : A computational study using the multi-configuration time-dependent Hartree method ."
JCP 141 (2014) 164326.

M. Saab, M. Sala, B. Lasorne, S. Guérin, and F. Gatti

"Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect ."
J. Chem. Phys. 141 (2014) 134114

A. Perveaux, D. Lauvergnat, F. Gatti M. A. Robb, G. J. Halasz, A. Vibok and B. Lasorne

".Monitoring the Birth of an Electronic Wavepacket in a Molecule with Attosecond Time-Resolved Photoelectron Spectroscopy"
J. Phys. Chem. A 118 (2014) 8773.

M. Sala, B. Lasorne, F. Gatti and S. Guérin

"The role of the low-lying dark npi* states on the physics of pyrazine : a quantum dynamics study ."
P.C.C.P. 16 (2014) 15957

K. Sadri, D. Lauvergnat, F. Gatti and H.-D. Meyer

"Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the Multi-Configuration Time-Dependent Hartree (MCTDH) approach."
J. Chem. Phys. 141 (2014) 114101.

M. Sala, M. Saab, B. Lasorne, F. Gatti and S. Guérin

"Laser control of the radiationless decay in pyrazine using the dynamic Stark effect ."
J. Chem. Phys. 140 (2014) 194309.

A. Perveaux, D. Lauvergnat, B. Lasorne, F. Gatti M. A. Robb, G. J. Halasz and A. Vibok

"Attosecond electronic and nuclear quantum photodynamics of ozone : time-dependent Dyson orbitals and dipole."
J. Phys. B 47 (2014) 124010.

M. Saab, L. Joubert Doriol, B. Lasorne, J. Jornet Somoza, S. Guérin and F. Gatti

"A quantum dynamics study of the benzopyran ring opening guided by laser pulses."
Chem. Phys. 442 (2014) 93.

B. Lasorne, J. Jornet Somoza, H.-D. Meyer, D. Lauvergnat, M. Robb, and F. Gatti

"Vertical transition energies vs. absorption maxima : Illustration with the UV absorption spectrum of ethylene."
Spectra Chemica Acta A 119 (2014) 52.

L. Joubert-Doriol, B. Lasorne, D. Lauvergnat, H.-D. Meyer, F. Gatti

"A generalised vibronic-coupling Hamiltonian model for benzopyran."
J. Chem. Phys. 140 (2014) 044301.

S. Ndengué, S. Madronich F. Gatti H.-D. Meyer and O. Motapon and R. Jost

"Ozone Photolysis : strong isotopologue/isotopomer selectivity in the stratosphere."
Journal of Geophysical Research 119 (2014) 4286.
2013

E. Gromov, V S. Reddy, F. Gatti, and H. Koeppel

"Reaction surface approach to multimode vibronic coupling problems : general framework and application to furan."
J. Chem. Phys. 139 (2013) 234306

M. Dong, L. Joubert Doriol, H.-D. Meyer, A. Nauts F. Gatti , D. Lauvergnat

"Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach : general formulation and removal of singularities."
J. Chem. Phys. 139 (2013) 204107

G. Halasz, A : Perveaux, B. Lasorne, F. Gatti and A. Vibok

"Coherence revival during the attosecond electronic and nuclear quantum photodynamics of the ozone molecule."
Phys. Rev. A 88 (2013) 023425

R. F. Malenda F. Gatti H.-D. Meyer, D. Talbi and A. P. Hickman.

"Comparison of the muti-configuration time-dependent Hartree (MCTDH) method with Arthurs and Dalgarmo coupled-channel method for rotationnally inelastic scattering."
Chem. Phys. Letters 585 (2013) 184
2012

G. Halasz, A : Perveaux, B. Lasorne, F. Gatti and A. Vibok

"Laser-induced quantum dynamics of electronic and nuclear motion in the ozone molecule on the attosecond time scale."
Phys. Rev. A 86 (2012) 043426

S. Ndengué, R. Schincke, F. Gatti H.-D. Meyer and R. Jost

"Ozone photodissociation : isotopic and electronic branching ratios for asymmetric isotopologues."
J. Phys. Chem. A 116 (2012) 12271

S. Ndengué, R. Schincke, F. Gatti H.-D. Meyer and R. Jost

" Comparison of the Huggins band for six ozone isotopologues : vibrational levels and Absorption Cross Section."
J. Phys. Chem. A 116 (2012) 12260

J. Jornet Somoza, B. Lasorne, M. Robb, H.-D. Meyer, D. Lauvergnat, and F. Gatti

"A generalised 17-state vibronic-coupling Hamiltonian model for ethylene."
J. Chem. Phys. 137 (2012) 084304

K. Sadri, S. Guérin, D. Lauvergnat, F. Gatti , and H.-D. Meyer

"Numeric kinetic energy operators for molecules in polyspherical coordinates ."
J. Chem. Phys. 136 (2012) 234112

M. Sala, S. Guérin, F. Gatti , R. Marquardt and H.-D. Meyer

"Laser-induced enhancement of tunneling in NHD2."
J. Chem. Phys. 136 (2012) 194308.

F. Otto, F. Gatti , and H.-D. Meyer

"Rovibrational Energy Transfer in Collisions of H2 with D2. A full-dimensional Wave Packet Propagation Study."
Mol. Phys. 110 (2012) 619

M. Sala, F. Gatti , D. Lauvergnat and H.-D. Meyer

"Effect of the overall rotation on the cis-trans isomerization of HONO induced by an external field."
P.C.C.P. 14 (2012) 3791.

L. Joubert Doriol, B. Lasorne, F. Gatti , M. Schröder, O. Vendrell, H.-D. Meyer

"Suitable Coordinates for Quantum Dynamics of Large-Amplitude Motions : Applications of the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm."
Comp Theo. Chem. 990 (2012) 75.

F. Gatti and R. Marquardt

"Stereomutation in vibrationally excited NHD2."
Comp Theo. Chem. 990 (2012) 90.

M. Dong, L. Joubert Doriol, H.-D. Meyer, A. Nauts F. Gatti , D. Lauvergnat

"Exact and analytical kinetic energy operator setup based on the polyspherical approach."
J. Chem. Phys. 136 (2012) 034107
2011

E. V. Gromov, C. Leveque , F. Gatti , I. Burghardt , H. Koeppel

"Ab initio quantum dynamical study of photoinduced ring-opening in furan."
J. Chem. Phys. 135 (2011) 164305

L. Blancafort, F. Gatti H.-D. Meyer

"Quantum dynamics study of fulvene double bond photoisomerization : the role of intramolecular vibrational energy redistribution and excitation energy."
J. Chem. Phys. 135 (2011) 134303.

A. P. Hickman, D. O. Kashinski, R. F. Malenda F. Gatti and D. Tahbi

"Calculation of dissociating autoionizing states using the block diagonalization method : Application to N2H."
J. Phys. : Conference Series 300 (2011) 012016.

M. Schröder F. Gatti and H.-D. Meyer

"Theoretical study of the tunneling splitting of Malonaldehyde using the multiconfiguration time-dependent Hartree approach in full dimensionality."
J. Chem. Phys. 134 (2011) 234307.
2010

B. Lasorne, M. A. Robb, H.-D. Meyer and F. Gatti

"The Electronic Excited States of Ethylene with Large-Amplitude Deformations : a Dynamical Symmetry Group Investigation."
Chem. Phys. 377 (2010) 30.

A. Nauts F. Gatti

"Anomalous commutation relations in physics."
Am. J. Phys. 78 (2010) 1365

E. Gromov, A. Trofimov, G.-J. Kroes, F. Gatti and H. Koeppel

"Theoretical study of photoinduced ring-opening in furan."
J. Chem. Phys. 133 (2010) 164309

K. Prasanna, R. A. Olsen, G.-J. Kroes, F. Gatti and S. Woittequand

" Quantum dynamics of dissociative chemisorption of CH4 on Ni(111) : Influence of the bending vibration."
J. Chem. Phys. 133 (2010) 144308

R. Marquardt, M. Sanrey F. Gatti and F. Lequéré

" Full dimensional quantum dynamics of vibrationally highly excited NHD2."
J. Chem. Phys. 133 (2010) 174302

S. Ndengué F. Gatti R. Schincke, H.-D. Meyer and R. Jost

" Absorption cross section of ozone isotopologues calculated with the Multiconfiguration Time-Dependent Hartree (MCTDH) method : I. The Hartley and Huggins bands."
J. Phys. Chem. A 114 (2010) 9855
2009

F. Gatti and C. Iung

"Exact and constrained kinetic energy operators for polyatomic molecules : The polyspherical approach."
Physics Reports 484 (2009) 1.

O. Vendrell, F. Gatti, and H.-D. Meyer

" Full Dimensional (15D) Quantum-Dynamical Simulation of the Protonated Water-Dimer IV : Infrared spectroscopy of D(D2O)2+, H(D2O)2+ and D(H2O)2+ isotopomers."
J. Chem. Phys. 131 (2009) 034308.

O. Vendrell, M. Brill F. Gatti, D. Lauvergnat and H.-D. Meyer

"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."
J. Chem. Phys. 130 (2009) 234305.

O. Vendrell, F. Gatti, and H.-D. Meyer

"Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation."
Angewandte Chemie Int. Ed (VIP) 48 (2009) 352.

L. Jutier, C. Léonard and F. Gatti

"Renner-Teller effect in linear tetra-atomic molecules : I. Variational method including couplings between all degrees of freedom on six-dimensional potential energy surface of HCCH+."
J. Chem. Phys. 130 (2009) 134302.

L. Jutier, C. Léonard and F. Gatti

"Renner-Teller effect in linear tetra-atomic molecules II. Rovibronic levels analysis of the X2Piu electronic state of HCCH+."
J. Chem. Phys. 130 (2009) 134301

Multidimensional Quantum Dynamics : MCTDH Theory and Applications

Wiley-VCH Edited by H.-D. Meyer, F. Gatti and G. Worth.

2008

L. Joubert Doriol, F. Gatti, C. Iung and H.-D. Meyer

"Computation of vibrational energy levels of Fluoroform using the MCTDH method."
J. Chem. Phys. 129 (2008) 224109.

G. Pasin, C. Iung, F. Gatti, F. Richter, C. Leonard, and H.-D. Meyer

"Theoretical investigation of Intramolecular Vibrational Energy Redistribution in HFCO and DFCO induced by an external field."
J. Chem. Phys. 129 (2008) 144304.

F. Otto, H.-D. Meyer, and F. Gatti

"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 (2008) 064305.

2007

A. N. Panda, F. Otto, H.-D. Meyer, and F. Gatti

"Rovibrational energy transfer in ortho-H2 + para-H2 collisions"
J. Chem. Phys. 127 (2007)114310.

O. Vendrell, F. Gatti, and H.-D. Meyer

"Dynamics and Infrared Spectroscopy of the Protonated Water Dimer."
Angewandte Chemie Int. Ed (VIP) 46 (2007) 6918.

O. Vendrell, D. Lauvergnat, F. Gatti, and H.-D. Meyer

"Full Dimensional (15D) Quantum-Dynamical Simulation of the Protonated Water-Dimer I : Hamiltonian Setup and Analysis of the Ground Vibrational State."
J. Chem. Phys. 127 (2007)184302.

O. Vendrell, F. Gatti, and H.-D. Meyer

"Full Dimensional (15D) Quantum-Dynamical Simulation of the Protonated Water-Dimer II : Infrared Spectrum and Vibrational Dynamics."
J. Chem. Phys. 127 (2007)184303.

F. Richter, F. Gatti, C. Léonard, F. Le Quéré and H.-D. Meyer

"Time-dependent Wavepacket Study on trans-cis Isomerization of HONO with an external field."
J. Chem. Phys. 127 (2007)164315.

M. Brill, F. Gatti, D. Lauvergnat and H.-D. Meyer

"Photoinduced nonadiabatic dynamics of ethene : Six dimensional wave packet propagations using two different approximations of the kinetic energy operator."
Chem. Phys. 338 (2007) 186.

M. Bittner, H. Koeppel and F. Gatti

"A mutli-dimensional quantum dynamical study of beta-hydrogen transfer in a cationic rhodium complex."
J. Phys. Chem. A 111 (2007) 2407.

G. Pasin, C. Iung, F. Gatti, and H.-D. Meyer

"Theoretical investigation of intramolecular vibrational energy redistribution in highly excited DFCO."
J. Chem. Phys. 126 (2007) 024302.

M. Brill, O. Vendrell, F. Gatti, and H.-D. Meyer

"Shared Memory parallelization of the Multi-Configuration Time-Dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water-Dimer."
in High Performance Computing in Science and Engineering ’07 [ISBN : 978-3-540-74738-3] Ed. Springer Verlag (Editors : W.E. Nagel, D.Kroener and M. Resch) (2007) 141-155.

2006

H.-D. Meyer, F. Le Quéré, C. Léonard, and F. Gatti

"Calculation and selective population of vibrational levels with the MCTDH algorithm."
Chem. Phys. 329 (2006) 179.

G. Pasin, F. Gatti, C. Iung, and H.-D. Meyer

"Theoretical investigation of intramolecular vibrational energy redistribution in highly excited HFCO."
J. Chem. Phys. 124 (2006) 19430.

C. Iung and F. Gatti

"Polyspherical Parametrization of a N-atom system : Principles and Applications."
Int. J. Quan. Chem. 106 (2006) 130.

F. Gatti

"Novel Perspectives in Quantum Dynamics."
Theo. Chem. Acc. 116 (2006) 60

2005

F. Gatti, F. Otto, S. Sukiasyan, and H.-D. Meyer

"Rotational Excitation Cross Sections of para-H2 + para-H2. A Full-Dimensional Wave Packet Propagation Study Using an Exact Form of the Kinetic Energy."
J. Chem. Phys. 123 (2005) 174311.

B. Pouilly, M. Monnerville, F. Gattii, and H.-D. Meyer

"Wave packet study of the UV photodissociation of the Ar2HBr complex."
Journal of Chemical Physics 122 (2005) 184313.

2004

B. Lasorne, F. Gatti, E. Baloitcha, H.-D. Meyer and M. Desouter-Lecomte

"Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark : HCN/CNH isomerization."
Journal of Chemical Physics 121 (2004) 644.

F. Gatti and H.-D. Meyer

"Intramoleclar Vibrational Energy Redistribution in Toluene : a nine dimensional Quantum mechanical study using the MCTDH algorithm."
Chemical Physics 304 (2004) 3.

C. Iung, F. Gatti and H.-D. Meyer

"Intramolecular Vibrational Energy Redistribution in the highly excited Fluoroform Molecule : a Quantum MCTDH study."
Journal of Chemical Physics 120 (2004) 6992.

F. Richter, P. Rosmus, F. Gatti and H.-D. Meyer

" Time-dependent Wavepacket Study on trans-cis Isomerisation of HONO."
Journal of Chemical Physics 120 (2004) 6072.

F. Richter, M. Hochlaf, P. Rosmus, F. Gatti and H.-D. Meyer

"A study of the mode-selective trans-cis isomerisation in HONO using ab initio methodology."
Journal of Chemical Physics 120 (2004) 1306.

2003

F. Gatti and A. Nauts

"Vector parametrization, partial angular momenta and unusual commutation relations in molecular physics."
Chem. Phys. 295 (2003) 167.

F. Gatti and C. Iung

"Exact and constrained kinetic energy operators in polyspherical coordinates."
J. Theo. Comp. Chem. 2 (2003) 507.

F. Gatti

"Flexible monomer formultaion for non-rigid systems."
Chemical Physics Letters 373 (2003) 146.

2002

C. Leforestier, F. Gatti R. S. Fellers and R. J. Saykally

"Determination of a flexible (12D) water dimer potential via direct inversion of spectroscopic data."
Journal of Chemical Physics 117 (2002) 8710.

Y. Justum, F. Gatti D. lauvergnat, A. Nauts and X. Chapuisat

"One-dimensional quantum description of the bending of HCN/CNH for high values of the total angular momentum."
Spectrochimica Acta Part A 58 (2002) 649.

2001

F. Gatti M. Beck, G. Worth and H.-D. Meyer

"A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalisation methods for computing bound-state spectra. Application to HO2."
Phys. Chem. Chem. Phys. 3 (2001) 1576

C. Leforestier, A. Viel, F. Gatti C. Munoz, and C. Iung

"The Jacobi-Wilson method : A new approach to the description of polyatomic molecules."
Journal of Chemical Physics 114 (2001) 2099.

F. Gatti C. Munoz, and C. Iung

"A general expression of the kinetic energy operator in spherical coordinates."
Journal of Chemical Physics 114 (2001) 8275.

1999

F. Gatti

"Vector parametrization of the N-atom problem in quantum mechanics. III Separation into two sub-systems."
Journal of Chemical Physics 111 (1999) 7225.

F. Gatti C. Iung, C. Leforestier, and X. Chapuisat

"Fully Coupled 6D Calculations of the Ammonia Vibration-Inversion-Tunneling States with a Split Pseudo-Spectal Approach."
Journal of Chemical Physics 111 (1999) 7236.

C. Iung, F. Gatti A. Viel, and X. Chapuisat

"Vector parametrization of the N-atom problem in quantum mechanics. Non-orthogonal coordinates."
Phys. Chem. Chem. Phys. 1 (1999) 3377.

1998

F. Gatti C. Iung, M. Menou, Y. Justum, A. Nauts, and X. Chapuisat

"Vector parametrization of the N-atom problem in quantum mechanics. I Jacobi vectors."
Journal of Chemical Physics 108 (1998) 8804.

F. Gatti C. Iung, M. Menou, and X. Chapuisat

"Vector parametrization of the N-atom problem in quantum mechanics. II Coupled-angular-momentum spectral representations for four-atom systems."
Journal of Chemical Physics 108 (1998) 8821.

Y. Justum, F. Gatti and X. Chapuisat

"One-dimensional Quantum Description of Bending Vibrations of HCN/CNH."
Journal of Molecular Structure (THEOCHEM) 453 (1998) 131.

F. Gatti C. Iung, C. Leforestier, M. Menou, Y. Justum, A. Nauts, X. Chapuisat

"Vector Parametrization ot the three-atom Problem in Quantum Mechanics."
Journal of Molecular Structure (THEOCHEM) 424 (1998) 181.

F. Gatti, C. Iung and X. Chapuisat

"Vector Parametrization ot the three-atom Problem in Quantum Mechanics. II Valence Vectors."
Journal of Molecular Structure (THEOCHEM) 430 (1998) 201.

1997

F. Gatti Y. Justum, M. Menou, A. Nauts and X. Chapuisat

"Quantum-Mechanical Description of Rigidly or Adiabatically Constrained Molecular Systems."
Journal of Molecular spectroscopy 181 (1997) 403.

1995

F. Gatti N. Berthe-Gaujac, I. Demachy, F. Volatron

"Electronic and geometrical structure of H2B-O-BH2, an ab initio study"
Chemical physics Letters 232 (1995) 503.