André Nauts

发表

Adiabatic-to-diabatic electronic state transformation and curvilinear nuclear coordinates for molecular systems

X. Chapuisat, André Nauts, Dominique Dehareng-Dao, 1983 .

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

H. Meyer, F. Gatti, D. Lauvergnat, 2013, The Journal of chemical physics.

A Method To Obtain the Eckart Hamiltonian and the Equations of Motion of a Highly Deformable Polyatomic System in Terms of Generalized Coordinates

X. Chapuisat, G. Durand, André Nauts, 1981 .

Applications of Quantum Dynamics in Chemistry

H. Meyer, F. Gatti, B. Lasorne, 2017 .

Smolyak Algorithm Adapted to a System-Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions.

Ahai Chen, D. Benoit, D. Lauvergnat, 2022, Journal of chemical theory and computation.

To what extent can an intrinsic definition of a reaction path be given

X. Chapuisat, André Nauts, 1982 .

A harmonic adiabatic approximation to calculate highly excited vibrational levels of "floppy molecules"

Xavier Chapuisat, David Lauvergnat, André Nauts, 2001 .

Quantum dynamics of floppy molecular systems with ELVIBROT and TNUM

D. Lauvergnat, André Nauts, 2012 .

One-dimensional quantum description of the bending vibrations of HCN/CNH for high values of the total angular momentum.

F. Gatti, D. Lauvergnat, Y. Justum, 1998, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vector parametrization of the three-atom problem in quantum mechanics

F. Gatti, C. Leforestier, Y. Justum, 1998 .

Theory of laser-molecule interaction: The recursive-residue-generation method

Robert E. Wyatt, André Nauts, R. Wyatt, 1984 .

Vector parametrization of the N-atom problem in quantum mechanics. I. Jacobi vectors

Xavier Chapuisat, André Nauts, Fabien Gatti, 1998 .

New Approach to Many-State Quantum Dynamics: The Recursive-Residue-Generation Method

Andr'e Nauts, R. Wyatt, André Nauts, 1983 .

Molecular Hamiltonian Operators

H. Meyer, F. Gatti, B. Lasorne, 2017 .

Quantum Mechanical Background

H. Meyer, F. Gatti, B. Lasorne, 2017 .

Numerical on-the-fly implementation of the action of the kinetic energy operator on a vibrational wave function: application to methanol

D. Lauvergnat, André Nauts, 2018 .

Introduction to Numerical Methods

H. Meyer, F. Gatti, B. Lasorne, 2017 .

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

Andr'e Nauts, D. Lauvergnat, André Nauts, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

One-dimensional quantum description of the bending vibrations of HCN/CNH for high values of the total angular momentum

F. Gatti, D. Lauvergnat, Y. Justum, 2002 .

Momentum, quasi-momentum and hamiltonian operators in terms of arbitrary curvilinear coordinates, with special emphasis on molecular hamiltonians

X. Chapuisat, André Nauts, 1985 .

Exact quantum molecular hamiltonians

J. Brunet, X. Chapuisat, André Nauts, 1991 .

Exact numerical computation of a kinetic energy operator in curvilinear coordinates

Andr'e Nauts, D. Lauvergnat, André Nauts, 2002 .

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

David Lauvergnat, Mamadou Ndong, Loïc Joubert-Doriol, 2012, The Journal of chemical physics.

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

Andr'e Nauts, B. Kirtman, D. Lauvergnat, 2016, The Journal of chemical physics.

A harmonic adiabatic approximation to calculate vibrational states of ammonia

D. Lauvergnat, André Nauts, 2004 .

ElVibRot-MPI: parallel quantum dynamics with Smolyak algorithm for general molecular simulation

Ahai Chen, D. Lauvergnat, André Nauts, 2021, 2111.13655.

Control of Molecular Processes

H. Meyer, F. Gatti, B. Lasorne, 2017 .

Torsional energy levels of nitric acid in reduced and full dimensionality with ElVibRot and Tnum.

Andr'e Nauts, D. Lauvergnat, André Nauts, 2010, Physical chemistry chemical physics : PCCP.

Group Theory and Molecular Symmetry

H. Meyer, F. Gatti, B. Lasorne, 2017 .

Quantum dynamics with curvilinear coordinates: models and kinetic energy operator

D. Lauvergnat, F. Agostini, André Nauts, 2022, Philosophical Transactions of the Royal Society A.

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

D. Lauvergnat, X. Chapuisat, S. Blasco, 2007, The Journal of chemical physics.

N-body Quantum-mechanical Hamiltonians - Extrapotential Terms

X. Chapuisat, A. Belafhal, André Nauts, 1991 .

N-atom molecular systems: bunch of relative position vectors, local coordinates and quantum-mechanical kinetic energy operators

Y. Justum, M. Menou, X. Chapuisat, 1997 .

VIBRATIONAL SPECTRA OF THE ACETYLENE-LIKE MOLECULES BY USING THE POTENTIAL ENERGY SURFACE OF STREY AND MILLS

X. Chapuisat, A. Belafhal, André Nauts, 2012 .

The Kinetic Energy Operator in Curvilinear Coordinates

H. Meyer, F. Gatti, B. Lasorne, 2017 .

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

D. Lauvergnat, André Nauts, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Unusual commutation relations in physics

F. Gatti, André Nauts, 2010 .