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Coping with the node problem in resonant scattering simulations using quantum trajectories: an efficient and accurate combined analytical-numerical scheme

The European physical journal. ST, Special topics, 2023-09, Vol.232 (12), p.1871-1883

2023

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State-to-state inelastic rotational cross sections in five-atom systems with the multiconfiguration time dependent Hartree method

The Journal of chemical physics, 2019-10, Vol.151 (13), p.134301-134301

2019

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Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets

The Journal of chemical physics, 2019-09, Vol.151 (12)

2019

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Note: On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H2O–para-H2 complex

The Journal of chemical physics, 2017-06, Vol.146 (22), p.226102-226102

2017

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Communication: Adiabatic quantum trajectory capture for cold and ultra-cold chemical reactions

The Journal of chemical physics, 2018-07, Vol.149 (2), p.021101-021101

2018

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Theoretical investigation of the H + HD → D + H2 chemical reaction for astrophysical applications: A state-to-state quasi-classical study

The Journal of chemical physics, 2020-08, Vol.153 (8), p.081102-081102

2020

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H2, HD, and D2 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

The Journal of chemical physics, 2019-04, Vol.150 (15), p.154303-154303

2019

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State-to-state quasi-classical trajectory study of the D + H2 collision for high temperature astrophysical applications

The Journal of chemical physics, 2019-02, Vol.150 (8), p.084301-084301

2019

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The low temperature D+ + H2 → HD + H+ reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (41), p.26752-26763

2018

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Charge-Transfer Energy in the Water−Hydrogen Molecular Aggregate Revealed by Molecular-Beam Scattering Experiments, Charge Displacement Analysis, and ab Initio Calculations

Journal of the American Chemical Society, 2010-09, Vol.132 (37), p.13046-13058

2010

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A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2

The Journal of chemical physics, 2015-07, Vol.143 (2), p.024301-024301

2015

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Water Dimers in the Atmosphere III: Equilibrium Constant from a Flexible Potential

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-04, Vol.110 (16), p.5411-5419

2006

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Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering

Chemical physics letters, 2022-01, Vol.787, p.139241, Article 139241

2022

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On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H$_2$O–para-H$_2$ complex

The Journal of chemical physics, 2017-06, Vol.146

2017

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Direct and accurate calculation of dwell times and time delays using quantum trajectories

Physics letters. A, 2022-12, Vol.456, p.128548, Article 128548

2022

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Overtone vibrational spectroscopy in H2-H2O complexes: a combined high level theoretical ab initio, dynamical and experimental study

The Journal of chemical physics, 2012-08, Vol.137 (8), p.084301-084301

2012

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Making sense of transmission resonances and Smith lifetimes in one-dimensional scattering: The extended phase space quantum trajectory picture

Chemical physics, 2023-08, Vol.572, p.111952, Article 111952

2023

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Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis

Chemical physics letters, 2008-06, Vol.458 (4), p.384-387

2008

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Contribution of water dimer absorption to the millimeter and far infrared atmospheric water continuum

The Journal of chemical physics, 2007-06, Vol.126 (23), p.234301-234301-12

2007

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Smolyak Algorithm Adapted to a System−Bath Separation:Application to an Encapsulated Molecule with Large-AmplitudeMotions

Journal of chemical theory and computation, 2022-05, Vol.18 (7), p.4366-4372

2022

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Adiabatic quantum trajectory capture for cold and ultra-cold chemical reactions

The Journal of chemical physics, 2018-07, Vol.149

2018

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Machine learning prediction of state-to-state rate constants for astrochemistry

Artificial intelligence chemistry, 2024-06, Vol.2 (1), p.100052, Article 100052

2024

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Inelastic rate coefficients for collisions of N2H+ with H2

Monthly notices of the Royal Astronomical Society, 2020-06, Vol.495 (2), p.2524-2530

2020

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Intermolecular potential and rovibrational states of the H2O–D2 complex

Chemical physics, , Vol.399, p.28-38

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Towards a scalable and accurate quantum approach for describing vibrations of molecule-metal interfaces

Beilstein journal of nanotechnology, 2011-08, Vol.2 (1), p.427-447

2011

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Coping with the node problem in resonant scattering simulations using quantum trajectories: an efficient and accurate combined analytical-numerical scheme

State-to-state inelastic rotational cross sections in five-atom systems with the multiconfiguration time dependent Hartree method

Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets

Note: On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H2O–para-H2 complex

Communication: Adiabatic quantum trajectory capture for cold and ultra-cold chemical reactions

Theoretical investigation of the H + HD → D + H2 chemical reaction for astrophysical applications: A state-to-state quasi-classical study

H2, HD, and D2 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

State-to-state quasi-classical trajectory study of the D + H2 collision for high temperature astrophysical applications

The low temperature D+ + H2 → HD + H+ reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study

Charge-Transfer Energy in the Water−Hydrogen Molecular Aggregate Revealed by Molecular-Beam Scattering Experiments, Charge Displacement Analysis, and ab Initio Calculations

A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2

Water Dimers in the Atmosphere III: Equilibrium Constant from a Flexible Potential

Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering

On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H$_2$O–para-H$_2$ complex

Direct and accurate calculation of dwell times and time delays using quantum trajectories

Overtone vibrational spectroscopy in H2-H2O complexes: a combined high level theoretical ab initio, dynamical and experimental study

Making sense of transmission resonances and Smith lifetimes in one-dimensional scattering: The extended phase space quantum trajectory picture

Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis

Contribution of water dimer absorption to the millimeter and far infrared atmospheric water continuum

Smolyak Algorithm Adapted to a System−Bath Separation:Application to an Encapsulated Molecule with Large-AmplitudeMotions

Adiabatic quantum trajectory capture for cold and ultra-cold chemical reactions

Machine learning prediction of state-to-state rate constants for astrochemistry

Inelastic rate coefficients for collisions of N2H+ with H2

Intermolecular potential and rovibrational states of the H2O–D2 complex

Towards a scalable and accurate quantum approach for describing vibrations of molecule-metal interfaces

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