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	Pour les 94 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page : Page précédente 1 2 3 4 Page suivante	triés par Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante

		Quantum Dynamics with a Smolyak scheme: numerical developments and applications David Lauvergnat , Ahai Chen , Yohann Scribano GDR NBODY General Meeting, Jan 2022, Toulouse, France Communication dans un congrès hal-04267847v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quantum approach: coordinates, KEO David Lauvergnat , André Nauts QDN (Quantum Dynamics Network) IRN launch meeting, Fabien Gatti, Sep 2021, Orsay, France Communication dans un congrès hal-04267814v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quantum dynamics with curvilinear coordinates: models and kinetic energy operator Emanuele Marsili , Federica Agostini , André Nauts , David Lauvergnat Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2022, 380 (2223), ⟨10.1098/rsta.2020.0388⟩ Article dans une revue hal-03799423v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Wave packet dynamics along bifurcating reaction paths Benjamin Lasorne , Georges Dive , David Lauvergnat , Michele Desouter-Lecomte Journal of Chemical Physics, 2003, 118 (13), pp.5831-5840. ⟨10.1063/1.1553978⟩ Article dans une revue hal-01053186v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators F. Bader , David Lauvergnat , O. Christiansen Journal of Chemical Physics, 2023, 159 (21), ⟨10.1063/5.0171912⟩ Article dans une revue hal-04321765v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: A two-state story? Aurelie Perveaux , Maxime Lorphelin , Benjamin Lasorne , David Lauvergnat Physical Chemistry Chemical Physics, 2017, 19 (9), pp.6579-6593. ⟨10.1039/C6CP06603H⟩ Article dans une revue hal-01508621v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO David Lauvergnat , Josep Luis , Bernard Kirtman , Heribert Reis , André Nauts Journal of Chemical Physics, 2016, 144 (8), pp.084116. ⟨10.1063/1.4942172⟩ Article dans une revue hal-02343848v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 , et al. Journal of Chemical Physics, 2019, 150 (12), pp.124109. ⟨10.1063/1.5085059⟩ Article dans une revue hal-02108321v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 , et al. Journal of Chemical Physics, 2013, 139, pp.204107. ⟨10.1063/1.4828729⟩ Article dans une revue hal-00910231v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quantum approach: coordinates, KEO ... David Lauvergnat , André Nauts Extended Software Development Workshop: Quantum Dynamics, Basile Curchod, Jul 2019, Durham, United Kingdom Communication dans un congrès hal-04267860v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Vibrational Linear and Nonlinear Optical Properties: Theory, Methods, and Application Heribert Reis , David Lauvergnat , Josep M. Luis , Robert Zaleśny Frontiers of Quantum Chemistry, Springer Nature Singapore Pte Ltd., 2018 Chapitre d'ouvrage hal-04130677v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 , et al. Journal of Chemical Physics, 2012, 136, pp.034107. ⟨10.1063/1.3675163⟩ Article dans une revue hal-00660820v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 , et 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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A simple and efficient evolution operator for time-dependent Hamiltonians: the Taylor expansion D. Lauvergnat , S. Blasco , X. Chapuisat , A. Nauts Journal of Chemical Physics, 2007, 126 (20), pp.204101-204110 Article dans une revue hal-00188051v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		H$_2$, HD and D$_2$ in the small cage of structure II clathrate hydrate: Vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates David Lauvergnat , Peter Felker , Yohann Scribano , David Benoit , Zlatko Bačić Journal of Chemical Physics, 2019, 150, pp.154303. ⟨10.1063/1.5090573⟩ Article dans une revue hal-01962172v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Cumulative reaction probability by constrained dynamics: H transfer in HCN, H2CO, and H3CO Ezinvi Baloitcha , Benjamin Lasorne , David Lauvergnat , Georges Dive , Yves Justum , et al. Journal of Chemical Physics, 2002, 117 (2), pp.727-739. ⟨10.1063/1.1481857⟩ Article dans une revue hal-01053175v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quantum dynamics with sparse grids: A combination of Smolyak scheme and cubature. Application to methanol in full dimensionality David Lauvergnat , André Nauts Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2014, 119, pp.18-25. ⟨10.1016/j.saa.2013.05.068⟩ Article dans une revue hal-02343880v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Dynamics of complex molecular systems with numerical kinetic energy operators in generalized coordinates D. Lauvergnat , E. Baloïtcha , G. Dive , M. Desouter-Lecomte Chemical Physics, 2006, 326, pp.500-508 Article dans une revue hal-00088120v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Internal Conversion and Intersystem Crossing with the Exact Factorization Francesco Talotta , Sabine Morisset , Nathalie Rougeau , D. Lauvergnat , Federica Agostini Journal of Chemical Theory and Computation, 2020, 16 (8), pp.4833-4848. ⟨10.1021/acs.jctc.0c00493⟩ Article dans une revue hal-02994957v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories Francesco Talotta , David Lauvergnat , Federica Agostini Journal of Chemical Physics, 2022, 156 (18), ⟨10.1063/5.0089415⟩ Article dans une revue hal-04253503v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Kinetic energy operator in curvilinear coordinates : numerical approaches André Nauts , David Lauvergnat COPROMAPH4 (International Workshop on Contemporary Problems in Mathematical Physics), 2005, Cotonou, Benin Communication dans un congrès hal-00089176v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Impact of the condensed-phase environment on the quantum dynamics of a hydrogen molecule in clathrate hydrates Yohann Scribano , David Lauvergnat Journées GDR THéMS2019, Nov 2019, Orsay, France Communication dans un congrès hal-02365408v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Vibrational Coupled Cluster Computations in Polyspherical Coordinates with the Exact Analytical Kinetic Energy Operator Emil Lund Klinting , D. Lauvergnat , Ove Christiansen Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4505-4520. ⟨10.1021/acs.jctc.0c00261⟩ Article dans une revue hal-02994949v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian of reactive scattering Yohann Scribano , Lucien Dupuy , David Lauvergnat Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems, Jun 2022, Telluride, United States Communication dans un congrès hal-03725116v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Conformational Dynamics Guides Coherent Exciton Migration in Conjugated Polymer Materials: First-Principles Quantum Dynamical Study Robert Binder , David Lauvergnat , Irene Burghardt Physical Review Letters, 2018, 120 (22), ⟨10.1103/PhysRevLett.120.227401⟩ Article dans une revue hal-02343826v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

Filtrer vos résultats

Quantum Dynamics with a Smolyak scheme: numerical developments and applications

Quantum approach: coordinates, KEO

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

Quantum dynamics with curvilinear coordinates: models and kinetic energy operator

Wave packet dynamics along bifurcating reaction paths

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

Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators

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.

Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: A two-state story?

Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO

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

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

Quantum approach: coordinates, KEO ...

Vibrational Linear and Nonlinear Optical Properties: Theory, Methods, and Application

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

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

A simple and efficient evolution operator for time-dependent Hamiltonians: the Taylor expansion

H$_2$, HD and D$_2$ in the small cage of structure II clathrate hydrate: Vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates

Cumulative reaction probability by constrained dynamics: H transfer in HCN, H2CO, and H3CO

Numeric kinetic energy operators for molecules in polyspherical coordinates

A generalised vibronic-coupling Hamiltonian model for benzopyran

Quantum dynamics with sparse grids: A combination of Smolyak scheme and cubature. Application to methanol in full dimensionality

Dynamics of complex molecular systems with numerical kinetic energy operators in generalized coordinates

Internal Conversion and Intersystem Crossing with the Exact Factorization

Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories

Kinetic energy operator in curvilinear coordinates : numerical approaches

Impact of the condensed-phase environment on the quantum dynamics of a hydrogen molecule in clathrate hydrates

Vibrational Coupled Cluster Computations in Polyspherical Coordinates with the Exact Analytical Kinetic Energy Operator

Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian of reactive scattering

Conformational Dynamics Guides Coherent Exciton Migration in Conjugated Polymer Materials: First-Principles Quantum Dynamical Study