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Fabien Gatti
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Journal Articles

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 M. Wodtke, Kai Golibrzuch, Anna-Maria Schönemann, Alexander Kandratsenka, Fabien Gatti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 059901 (2024)
https://doi.org/10.1063/5.0227504
Published: August 2024
View article titled, Erratum: “Quantum and classical molecular dynamics for H atom scattering from graphene” [J. Chem. Phys. 159, 194102 (2023)]
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Journal Articles

Quantum and classical molecular dynamics for H atom scattering from graphene

Editor’s Pick
Lei Shi, Markus Schröder, Hans-Dieter Meyer, Daniel Peláez, Alec M. Wodtke, Kai Golibrzuch, Anna-Maria Schönemann, Alexander Kandratsenka, Fabien Gatti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194102 (2023)
https://doi.org/10.1063/5.0176655
Published: November 2023
View article titled, Quantum and classical molecular dynamics for H atom scattering from graphene
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Journal Articles

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: The Journal of Chemical Physics
J. Chem. Phys. 158, 114109 (2023)
https://doi.org/10.1063/5.0139224
Published: March 2023
View article titled, Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR)
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Journal Articles

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: The Journal of Chemical Physics
J. Chem. Phys. 157, 144105 (2022)
https://doi.org/10.1063/5.0105308
Published: October 2022
View article titled, Stochastic multi-configuration time-dependent Hartree for dissipative quantum dynamics with strong intramolecular coupling
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Journal Articles

Intramolecular vibrational redistribution in formic acid and its deuterated forms

Antoine Aerts, Alex Brown, Fabien Gatti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 014306 (2022)
https://doi.org/10.1063/5.0098819
Published: July 2022
View article titled, Intramolecular vibrational redistribution in formic acid and its deuterated forms
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Includes: Supplementary data
Journal Articles

Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator

Souvik Mandal, Fabien Gatti, Oussama Bindech, Roberto Marquardt, Jean-Christophe Tremblay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 094109 (2022)
https://doi.org/10.1063/5.0079735
Published: March 2022
View article titled, Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator
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Includes: Supplementary data
Journal Articles

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: The Journal of Chemical Physics
J. Chem. Phys. 154, 174106 (2021)
https://doi.org/10.1063/5.0047090
Published: May 2021
View article titled, 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
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Includes: Supplementary data
Journal Articles

Full-dimensional quantum dynamics study of isotope effects for the H2 + NH2/ND2/NHD and H2/D2/HD + NH2 reactions

Xiaoren Zhang, Zhaojun Zhang, Fabien Gatti, Dong H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074301 (2021)
https://doi.org/10.1063/5.0040002
Published: February 2021
View article titled, Full-dimensional quantum dynamics study of isotope effects for the H<sub>2</sub> + NH<sub>2</sub>/ND<sub>2</sub>/NHD and H<sub>2</sub>/D<sub>2</sub>/HD + NH<sub>2</sub> reactions
Open the PDF for Full-dimensional quantum dynamics study of isotope effects for the H<sub>2</sub> + NH<sub>2</sub>/ND<sub>2</sub>/NHD and H<sub>2</sub>/D<sub>2</sub>/HD + NH<sub>2</sub> reactions in another window
Journal Articles

Theoretical investigation of the H + HD → D + H2 chemical reaction for astrophysical applications: A state-to-state quasi-classical study

Duncan Bossion, Steve Ndengué, Hans-Dieter Meyer, Fabien Gatti, Yohann Scribano
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 081102 (2020)
https://doi.org/10.1063/5.0017697
Published: August 2020
View article titled, Theoretical investigation of the H + HD → D + H<sub>2</sub> chemical reaction for astrophysical applications: A state-to-state quasi-classical study
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Includes: Supplementary data
Journal Articles

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: The Journal of Chemical Physics
J. Chem. Phys. 152, 201101 (2020)
https://doi.org/10.1063/5.0009721
Published: May 2020
View article titled, Full-dimensional quantum mechanical calculations of the reaction probability of the H + CH<sub>4</sub> reaction based on a mixed Jacobi and Radau description
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Includes: Supplementary data
Journal Articles

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

Steve Ndengué, Yohann Scribano, Fabien Gatti, Richard Dawes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 134301 (2019)
https://doi.org/10.1063/1.5119381
Published: October 2019
View article titled, State-to-state inelastic rotational cross sections in five-atom systems with the multiconfiguration time dependent Hartree method
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Includes: Supplementary data
Journal Articles

Full dimensional quantum mechanical calculations of the reaction probability of the H + NH3 collision based on a mixed Jacobi and Radau description

Zhaojun Zhang, Fabien Gatti, Dong H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 204301 (2019)
https://doi.org/10.1063/1.5096047
Published: May 2019
View article titled, Full dimensional quantum mechanical calculations of the reaction probability of the H + NH<sub>3</sub> collision based on a mixed Jacobi and Radau description
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Journal Articles

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, Franck Billard, Bruno Lavorel, Olivier Faucher, Stéphane Guérin, Edouard Hertz, Fabien Gatti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 124109 (2019)
https://doi.org/10.1063/1.5085059
Published: March 2019
View article titled, A generalized vibronic-coupling Hamiltonian for molecules without symmetry: Application to the photoisomerization of benzopyran
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Includes: Supplementary data
Journal Articles

Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem

Zhiqiang Zhao, Jun Chen, Zhaojun Zhang, Dong H. Zhang, Xiao-Gang Wang, Tucker Carrington, Jr., Fabien Gatti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 074113 (2018)
https://doi.org/10.1063/1.5019323
Published: February 2018
View article titled, Computing energy levels of CH<sub>4</sub>, CHD<sub>3</sub>, CH<sub>3</sub>D, and CH<sub>3</sub>F with a direct product basis and coordinates based on the methyl subsystem
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Journal Articles

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: The Journal of Chemical Physics
J. Chem. Phys. 147, 114114 (2017)
https://doi.org/10.1063/1.4991635
Published: September 2017
View article titled, On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections
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Journal Articles

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, Dong H. Zhang, David Lauvergnat, Fabien Gatti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 204302 (2016)
https://doi.org/10.1063/1.4950028
Published: May 2016
View article titled, Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane
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Journal Articles

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, Stéphane Guérin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 164326 (2014)
https://doi.org/10.1063/1.4900518
Published: October 2014
View article titled, Coherent destruction of tunneling in a six-dimensional model of NHD<sub>2</sub>: A computational study using the multi-configuration time-dependent Hartree method
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Journal Articles

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

Mohamad Saab, Matthieu Sala, Benjamin Lasorne, Fabien Gatti, Stéphane Guérin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 134114 (2014)
https://doi.org/10.1063/1.4896938
Published: October 2014
View article titled, Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect
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Journal Articles

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

Keyvan Sadri, David Lauvergnat, Fabien Gatti, Hans-Dieter Meyer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 114101 (2014)
https://doi.org/10.1063/1.4895557
Published: September 2014
View article titled, Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach
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Journal Articles

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

Matthieu Sala, Mohamad Saab, Benjamin Lasorne, Fabien Gatti, Stéphane Guérin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 194309 (2014)
https://doi.org/10.1063/1.4875736
Published: May 2014
View article titled, Laser control of the radiationless decay in pyrazine using the dynamic Stark effect
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