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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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Implementing in the VAMDC the New Paradigms for Data Citation from the Research Data Alliance

Data science journal, 2019-01, Vol.18 (1)

2019

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BASECOL2020 New Technical Design

Atoms, 2020-12, Vol.8 (4), p.69

2020

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The VAMDC Portal as a Major Enabler of Atomic and Molecular Data Citation

Galaxies, 2018-12, Vol.6 (4), p.105

2018

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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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The interaction of He with vibrating HCN: potential energy surface, bound states, and rotationally inelastic cross sections

The Journal of chemical physics, 2013-07, Vol.139 (3), p.034304-034304

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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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 quenching of H{sub 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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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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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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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

Implementing in the VAMDC the New Paradigms for Data Citation from the Research Data Alliance

BASECOL2020 New Technical Design

The VAMDC Portal as a Major Enabler of Atomic and Molecular Data Citation

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

The interaction of He with vibrating HCN: potential energy surface, bound states, and rotationally inelastic cross sections

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

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

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

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

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