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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
		Theoretical spectroscopy of trans-HNNH+ and isotopomers D. Lauvergnat , M. Hochlaf Journal of Chemical Physics, 2009, 130, pp.224312 Article dans une revue hal-00769317v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Smolyak Scheme for solving the Schrödinger equation: Application to Malonaldehyde in Full Dimensionality David Lauvergnat , André Nauts ChemPhysChem, 2023, 24 (21), pp.e202300501. ⟨10.1002/cphc.202300501⟩ Article dans une revue hal-04253314v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Intramolecular Charge Transfer in 4-Aminobenzonitrile Does Not Need the Twist and May Not Need the Bend Aurelie Perveaux , Pedro J. Castro , David Lauvergnat , Mar Reguero , Benjamin Lasorne Journal of Physical Chemistry Letters, 2015, 6 (8), pp.1316-1320. ⟨10.1021/acs.jpclett.5b00162⟩ Article dans une revue hal-01161532v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Exact Factorization of the Electron-Nuclear Wavefunction: Fundamentals and Algorithms Lea M. Ibele , Carlotta Pieroni , Francesco Talotta , Basile F. E. Curchod , David Lauvergnat , et al. Elsevier. Comprehensive Computational Chemistry, 2023, 9780128232569. ⟨10.1016/B978-0-12-821978-2.00030-1⟩ Chapitre d'ouvrage hal-04254497v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A system-bath separation with Smolyak sparse grid scheme: application to an encapsulated molecule David Lauvergnat , Ahai Chen , Yohann Scribano ThéMS 2021, Réunion annuelle du GDR ThéMS, Nov 2021, Toulouse, France Communication dans un congrès hal-04267851v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 , et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2014, 119, pp.52. ⟨10.1016/j.saa.2013.04.078⟩ Article dans une revue hal-00905569v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A generalised 17-state vibronic-coupling Hamiltonian model for ethylene Joaquim Jornet Somoza , Benjamin Lasorne , Michael A. Robb , Hans-Dieter Meyer , David Lauvergnat , et al. Journal of Chemical Physics, 2012, 137, pp.084304. ⟨10.1063/1.4745861⟩ Article dans une revue hal-00725502v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Does cage quantum delocalisation influence the Translation-Rotational bound states of molecular hydrogen in clathrate hydrate? David Benoit , David Lauvergnat , Yohann Scribano Faraday Discussions, 2018, 212, pp.533. ⟨10.1039/C8FD00087E⟩ Article dans une revue hal-01801098v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Multidimensional Photochemistry Model: Application to Aminobenzonitrile and Benzopyran Aurélie Perveaux , Fabien Gatti , Hans-Dieter Meyer , Benjamin Lasorne , David Lauvergnat , et al. I. Yamanouchi, S. Cundiff, R. DeVivieRiedle, M. KuwataGonokami, and L. DiMauro. ULTRAFAST PHENOMENA XIX, 162, Springer Verlag, pp.386, 2014, Springer Proceedings in Physics, 978-3-319-13242-6; 978-3-319-13241-9. ⟨10.1007/978-3-319-13242-6_94⟩ Chapitre d'ouvrage hal-01213798v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quantum Dynamics with a Smolyak scheme: numerical developments and applications David Lauvergnat , André Nauts Recent Developments in Quantum Molecular Dynamics Algorithms and Applications, symposium from the CCE2019, 102e Canadian Conference Chemistry Exhibition, Jun 2019, Québec, Canada Communication dans un congrès hal-04267828v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Charge-shift bonding - a class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approach S. Shaik , D. Danovich , B. Silvi , D.L. Lauvergnat , P.C. Hiberty Chemistry - A European Journal, 2005, 11 (21), pp.6358-6371 Article dans une revue hal-00126509v1	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

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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

Theoretical spectroscopy of trans-HNNH+ and isotopomers

Smolyak Scheme for solving the Schrödinger equation: Application to Malonaldehyde in Full Dimensionality

Intramolecular Charge Transfer in 4-Aminobenzonitrile Does Not Need the Twist and May Not Need the Bend

Exact Factorization of the Electron-Nuclear Wavefunction: Fundamentals and Algorithms

A system-bath separation with Smolyak sparse grid scheme: application to an encapsulated molecule

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

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

Does cage quantum delocalisation influence the Translation-Rotational bound states of molecular hydrogen in clathrate hydrate?

Multidimensional Photochemistry Model: Application to Aminobenzonitrile and Benzopyran

Quantum Dynamics with a Smolyak scheme: numerical developments and applications

Charge-shift bonding - a class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approach

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