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Probing anharmonic phonons by quantum correlators: A path integral approach

The Journal of chemical physics, 2021-06, Vol.154 (22), p.224108-224108

2021

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Mass-zero constrained dynamics for simulations based on orbital-free density functional theory

The Journal of chemical physics, 2022-12, Vol.157 (21), p.214110-214110

2022

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Vibrational spectroscopies in liquid water: on temperature and coordination effects in Raman and infrared spectroscopies

Condensed matter physics, 2023-01, Vol.26 (3), p.33301

2023

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A NMR and molecular dynamics study of CO2-bearing basaltic melts and glasses

Chemical geology, 2015-12, Vol.418, p.89-103

2015

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Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

The Journal of chemical physics, 2020-05, Vol.152 (19), p.194701-194701

2020

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Nuclear Velocity Perturbation Theory of Vibrational Circular Dichroism

Journal of chemical theory and computation, 2013-12, Vol.9 (12), p.5305-5312

2013

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Frontiers in molecular simulation of solvated ions, molecules and interfaces

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (19), p.1393-1396

2020

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Ab Initio Molecular Dynamics Study of a Highly Concentrated LiCl Aqueous Solution

Journal of chemical theory and computation, 2008-07, Vol.4 (7), p.1040-1048

2008

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Extracting effective normal modes from equilibrium dynamics at finite temperature

The Journal of chemical physics, 2006-10, Vol.125 (14), p.144106-144106-14

2006

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Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations

Journal of chemical theory and computation, 2005-09, Vol.1 (5), p.772-789

2005

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Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase

Physical review letters, 2011-07, Vol.107 (2), p.023202-023202, Article 023202

2011

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Gas phase infrared spectra from quasi-classical Kubo time correlation functions

Molecular physics, 2015-09, Vol.113 (17-18), p.2894-2904

2015

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Computing thermal Wigner densities with the phase integration method

The Journal of chemical physics, 2014-08, Vol.141 (8), p.084102-084102

2014

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Initial metal–metal bond breakage detected by fs X-ray scattering in the photolysis of Ru3(CO)12 in cyclohexane at 400 nm

Photochemical & photobiological sciences, 2019, Vol.18 (2), p.319-327

2019

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Electronic properties of hard and soft ions in solution: Aqueous Na+ and Ag+ compared

The Journal of chemical physics, 2001-08, Vol.115 (8), p.3454-3468

2001

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Polarizabilities of individual molecules and ions in liquids from first principles

Journal of physics. Condensed matter, 2008-12, Vol.20 (49), p.494207-494207 (8)

2008

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Molecular Dynamics Study of the Coordination Sphere of Trivalent Lanthanum in a Highly Concentrated LiCl Aqueous Solution: a Combined Classical and Ab Initio Approach

The journal of physical chemistry. B, 2008-08, Vol.112 (34), p.10603-10607

2008

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Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation

Journal of non-crystalline solids, 2011-07, Vol.357 (14), p.2555-2561

2011

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Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact

Journal of physics. B, Atomic, molecular, and optical physics, 2015-08, Vol.48 (15), p.155201-10

2015

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Ab Initio Simulation of Carbon Clustering on an Ni(111) Surface: A Model of the Poisoning of Nickel-Based Catalysts

The journal of physical chemistry. B, 2006-03, Vol.110 (8), p.3638-3646

2006

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Recombination of photodissociated iodine: a time-resolved x-ray-diffraction study

The Journal of chemical physics, 2006-01, Vol.124 (3), p.034501-034501

2006

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Time-resolved observation of the Eigen cation in liquid water

The Journal of chemical physics, 2007-01, Vol.126 (3), p.034511-034511-7

2007

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Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

Journal of molecular modeling, 2014-05, Vol.20 (5), p.2221-2221, Article 2221

2014

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Time-resolved x-ray diffraction: Statistical theory and its application to the photo-physics of molecular iodine

The Journal of chemical physics, 2002-06, Vol.116 (24), p.10615-10625

2002

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Gas phase infrared spectra via the phase integration quasi-classical method

Molecular simulation, 2014-01, Vol.40 (1-3), p.196-207

2014

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Probing anharmonic phonons by quantum correlators: A path integral approach

Mass-zero constrained dynamics for simulations based on orbital-free density functional theory

Vibrational spectroscopies in liquid water: on temperature and coordination effects in Raman and infrared spectroscopies

A NMR and molecular dynamics study of CO2-bearing basaltic melts and glasses

Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

Nuclear Velocity Perturbation Theory of Vibrational Circular Dichroism

Frontiers in molecular simulation of solvated ions, molecules and interfaces

Ab Initio Molecular Dynamics Study of a Highly Concentrated LiCl Aqueous Solution

Extracting effective normal modes from equilibrium dynamics at finite temperature

Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations

Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase

Gas phase infrared spectra from quasi-classical Kubo time correlation functions

Computing thermal Wigner densities with the phase integration method

Initial metal–metal bond breakage detected by fs X-ray scattering in the photolysis of Ru3(CO)12 in cyclohexane at 400 nm

Electronic properties of hard and soft ions in solution: Aqueous Na+ and Ag+ compared

Polarizabilities of individual molecules and ions in liquids from first principles

Molecular Dynamics Study of the Coordination Sphere of Trivalent Lanthanum in a Highly Concentrated LiCl Aqueous Solution: a Combined Classical and Ab Initio Approach

Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation

Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact

Ab Initio Simulation of Carbon Clustering on an Ni(111) Surface: A Model of the Poisoning of Nickel-Based Catalysts

Recombination of photodissociated iodine: a time-resolved x-ray-diffraction study

Time-resolved observation of the Eigen cation in liquid water

Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

Time-resolved x-ray diffraction: Statistical theory and its application to the photo-physics of molecular iodine

Gas phase infrared spectra via the phase integration quasi-classical method

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