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Physical Chemistry Chemical Physics : PCCP|June 29, 2010
Torsional energy levels of nitric acid in reduced and full dimensionality with ElVibRot and TnumDavid Lauvergnat, André Nauts
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 9, 2023
Smolyak Scheme for solving the Schrödinger equation: Application to Malonaldehyde in Full DimensionalityDavid Lauvergnat, André Nauts
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|July 18, 2013
Quantum dynamics with sparse grids: a combination of Smolyak scheme and cubature. Application to methanol in full dimensionalityDavid Lauvergnat, André Nauts
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences|March 28, 2022
Quantum dynamics with curvilinear coordinates: models and kinetic energy operatorEmanuele Marsili, Federica Agostini, André Nauts, et al.
The Journal of Chemical Physics|June 8, 2007
A simple and efficient evolution operator for time-dependent Hamiltonians: the Taylor expansionDavid Lauvergnat, Sophie Blasco, Xavier Chapuisat, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|May 7, 2002
One-dimensional quantum description of the bending vibrations of HCN/CNH for high values of the total angular momentumYves Justum, Fabien Gatti, David Lauvergnat, et al.
The Journal of Chemical Physics|March 3, 2016
Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONODavid Lauvergnat, Josep M Luis, Bernard Kirtman, et al.
Journal of Chemical Theory and Computation|May 18, 2022
Smolyak Algorithm Adapted to a System-Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude MotionsAhai Chen, David M Benoit, Yohann Scribano, et al.
The Journal of Chemical Physics|January 28, 2012
Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approachMamadou Ndong, Loïc Joubert-Doriol, Hans-Dieter Meyer, et al.
The Journal of Chemical Physics|December 3, 2013
Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: general formulation and removal of singularitiesMamadou Ndong, André Nauts, Loïc Joubert-Doriol, et al.
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