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Mixed quantum/classical theory (MQCT) approach to the dynamics of molecule-molecule collisions in complex systems

Faraday discussions, 2024-08, Vol.251, p.225-248

2024

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Rovibrational states calculations of the H2O–HCN heterodimer with the multiconfiguration time dependent Hartree method

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (46), p.31813-31824

2023

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Mixed quantum/classical theory for inelastic scattering of asymmetric-top-rotor + atom in the body-fixed reference frame and application to the H₂O + He system

The Journal of chemical physics, 2014-09, Vol.141 (11), p.114304-114304

2014

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Theoretical study of HCN-water interaction: five dimensional potential energy surfaces

Physical chemistry chemical physics : PCCP, 2017-03, Vol.19 (9), p.6849-686

2017

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Rotational quenching of H2O by He: mixed quantum/classical theory and comparison with quantum results

The Journal of chemical physics, 2014-04, Vol.140 (13), p.134301-134301

2014

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Rotational relaxation of CS by collision with ortho- and para-H2 molecules

The Journal of chemical physics, 2013-11, Vol.139 (20), p.204304-204304

2013

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New model for datasets citation and extraction reproducibility in VAMDC

Journal of molecular spectroscopy, 2016-09, Vol.327, p.122-137

2016

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Ro-vibrational relaxation of HCN in collisions with He: rigid bender treatment of the bending-rotation interaction

The Journal of chemical physics, 2013-09, Vol.139 (12), p.124317-124317

2013

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MeCaSDa and ECaSDa: Methane and ethene calculated spectroscopic databases for the virtual atomic and molecular data centre

Journal of quantitative spectroscopy & radiative transfer, 2013-11, Vol.130, p.62-68

2013

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Potential energy surface and rovibrational energy levels of the H 2 -CS van der Waals complex

The Journal of chemical physics, 2012-12, Vol.137 (23)

2012

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The dynamics of open-shell Van der Waals complexes

The Journal of chemical physics, 1991-06, Vol.94 (12), p.7602-7618

1991

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Potential energy surfaces for Ar-OH (X 2Π) obtained by fitting to high-resolution spectroscopy

The Journal of chemical physics, 1993-11, Vol.99 (10), p.7477-7486

1993

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Atom–molecule van der Waals complexes containing open-shell atoms. I. General theory and bending levels

The Journal of chemical physics, 1994-08, Vol.101 (3), p.1939-1958

1994

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Rovibrational states calculations of the H 2 O–HCN heterodimer with the multiconfiguration time dependent Hartree method

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (46), p.31813-31824

2023

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Rovibrational states calculations of the HO-HCN heterodimer with the multiconfiguration time dependent Hartree method

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (46), p.31813-31824

2023

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Rotational relaxation of CS by collision with ortho- and para-H 2 molecules

The Journal of chemical physics, 2013-11, Vol.139 (20)

2013

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Mixed quantum/classical theory for inelastic scattering of asymmetric-top-rotor + atom in the body-fixed reference frame and application to the H 2 O + He system

The Journal of chemical physics, 2014-09, Vol.141 (11)

2014

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Rotational quenching of H 2 O by He: Mixed quantum/classical theory and comparison with quantum results

The Journal of chemical physics, 2014-04, Vol.140 (13)

2014

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Rotational excitation of 45 levels of ortho/para-H2O by excited ortho/para-H2 from 5K to 1500K: state-to-state, effective and thermalized rate coefficients

Astronomy and astrophysics (Berlin), 2011 (536)

2011

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VAMDC as a Resource for Atomic and Molecular Data and the New Release of VALD

Open astronomy, 2011-01, Vol.20 (4)

2011

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Influence of a new potential energy surface on the rotational (de)excitation of H2O by H2 at low temperature

Astronomy and astrophysics (Berlin), 2006-12, Vol.460(1), p.323-329

2006

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Potential energy surface and rovibrational energy levels of the H2-CS van der Waals complex

The Journal of chemical physics, 2012-12, Vol.137 (23), p.234301-234301

2012

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Atom-Molecule van der Waals Complexes Containing Open-Shell Atoms. 2. The Bound States of Cl-HCl

Journal of physical chemistry (1952), 1994-06, Vol.98 (23), p.5844-5854

1994

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The Excitation of N2H+ in Interstellar Molecular Clouds. I. Models

The Astrophysical journal, 2006-09, Vol.648, p.461-471

2006

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Experience and feedbacks from the sustainability for the virtual atomic and molecular data centre E-infrastructure

2014 IST-Africa Conference Proceedings, 2014, p.1-9

2014

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Mixed quantum/classical theory (MQCT) approach to the dynamics of molecule-molecule collisions in complex systems

Rovibrational states calculations of the H2O–HCN heterodimer with the multiconfiguration time dependent Hartree method

Mixed quantum/classical theory for inelastic scattering of asymmetric-top-rotor + atom in the body-fixed reference frame and application to the H₂O + He system

Theoretical study of HCN-water interaction: five dimensional potential energy surfaces

Rotational quenching of H2O by He: mixed quantum/classical theory and comparison with quantum results

Rotational relaxation of CS by collision with ortho- and para-H2 molecules

New model for datasets citation and extraction reproducibility in VAMDC

Ro-vibrational relaxation of HCN in collisions with He: rigid bender treatment of the bending-rotation interaction

MeCaSDa and ECaSDa: Methane and ethene calculated spectroscopic databases for the virtual atomic and molecular data centre

Potential energy surface and rovibrational energy levels of the H 2 -CS van der Waals complex

The dynamics of open-shell Van der Waals complexes

Potential energy surfaces for Ar-OH (X 2Π) obtained by fitting to high-resolution spectroscopy

Atom–molecule van der Waals complexes containing open-shell atoms. I. General theory and bending levels

Rovibrational states calculations of the H 2 O–HCN heterodimer with the multiconfiguration time dependent Hartree method

Rovibrational states calculations of the HO-HCN heterodimer with the multiconfiguration time dependent Hartree method

Rotational relaxation of CS by collision with ortho- and para-H 2 molecules

Mixed quantum/classical theory for inelastic scattering of asymmetric-top-rotor + atom in the body-fixed reference frame and application to the H 2 O + He system

Rotational quenching of H 2 O by He: Mixed quantum/classical theory and comparison with quantum results

Rotational excitation of 45 levels of ortho/para-H2O by excited ortho/para-H2 from 5K to 1500K: state-to-state, effective and thermalized rate coefficients

VAMDC as a Resource for Atomic and Molecular Data and the New Release of VALD

Influence of a new potential energy surface on the rotational (de)excitation of H2O by H2 at low temperature

Potential energy surface and rovibrational energy levels of the H2-CS van der Waals complex

Atom-Molecule van der Waals Complexes Containing Open-Shell Atoms. 2. The Bound States of Cl-HCl

The Excitation of N2H+ in Interstellar Molecular Clouds. I. Models

Experience and feedbacks from the sustainability for the virtual atomic and molecular data centre E-infrastructure

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