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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
Article dans une revue
hal-02343838v1
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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
Article dans une revue
hal-00672953v1
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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
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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
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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
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Wave packet dynamics along bifurcating reaction paths
Benjamin Lasorne
,
Georges Dive
,
David Lauvergnat
,
Michele Desouter-Lecomte
Article dans une revue
hal-01053186v1
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Laser control of photoinduced processes : logical gates
Michèle Desouter-Lecomte
,
Dominique Sugny
,
David Lauvergnat
,
Laetitia Bomble
,
M. Ndong
Ecamp IX, Conference on atoms, molecules and photons, May 2007, Crète, Greece
Communication dans un congrès
hal-00508496v1
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Ultrafast internal conversion in 4-aminobenzonitrile occurs sequentially along the seam
Pedro J. Castro
,
Aurelie Perveaux
,
David Lauvergnat
,
Mar Reguero
,
Benjamin Lasorne
Article dans une revue
hal-01838605v1
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Spin-Orbit Interactions in Ultrafast Molecular Processes
Francesco Talotta
,
Sabine Morisset
,
Nathalie Rougeau
,
D. Lauvergnat
,
Federica Agostini
Article dans une revue
hal-02994955v1
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Rotational excitation of H2O by para-H-2 from an adiabatically reduced dimensional potential
Yohann Scribano
,
Alexandre Faure
,
David Lauvergnat
Article dans une revue
hal-00761310v1
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Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?
David Lauvergnat
,
Aurelie Perveaux
,
Benjamin Lasorne
Interactions Light/Biomolecules/Experiments/Theory, Mini-symposium de Initiative de Recherche Stratégique (IRS) PhyChiM3, Jun 2018, Orsay, France
Communication dans un congrès
hal-04267871v1
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Exact propagation techniques
David Lauvergnat
Extended Software Development Workshop: Quantum Dynamics, Jun 2018, Palaiseau, France
Communication dans un congrès
hal-04267865v1
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First-principles description of intra-chain exciton migration in an oligo( para -phenylene vinylene) chain. I. Generalized Frenkel–Holstein Hamiltonian
Robert Binder
,
Matteo Bonfanti
,
David Lauvergnat
,
Irene Burghardt
Article dans une revue
hal-02994945v1
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Relaxation dynamics through a conical intersection: Quantum and quantum–classical studies
Carlotta Pieroni
,
Emanuele Marsili
,
David Lauvergnat
,
Federica Agostini
Article dans une revue
hal-03365864v1
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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
,
et al.
Article dans une revue
hal-01070438v1
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Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics
Evaristo Villaseco Arribas
,
Lea M. Ibele
,
David Lauvergnat
,
Neepa T Maitra
,
Federica Agostini
Article dans une revue
hal-04292939v1
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Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators
F. Bader
,
David Lauvergnat
,
O. Christiansen
Article dans une revue
hal-04321765v1
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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
Article dans une revue
hal-00412641v1
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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.
Article dans une revue
hal-00910231v1
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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.
Article dans une revue
hal-02108321v1
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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.
Article dans une revue
hal-01004456v1
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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.
Article dans une revue
hal-00660820v1
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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
Article dans une revue
hal-02343848v1
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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
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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
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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
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Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: A two-state story?
Aurelie Perveaux
,
Maxime Lorphelin
,
Benjamin Lasorne
,
David Lauvergnat
Article dans une revue
hal-01508621v1
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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
Article dans une revue
hal-01962172v1
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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
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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.
Article dans une revue
hal-01053175v1
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