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Journal Articles

Zombie cats on the quantum–classical frontier: Wigner–Moyal and semiclassical limit dynamics of quantum coherence in molecules

Austin T. Green, Craig C. Martens

J. Chem. Phys. 159, 204102 (2023)

https://doi.org/10.1063/5.0177421

Published: November 2023

View article titled, Zombie cats on the quantum–classical frontier: Wigner–Moyal and semiclassical limit dynamics of quantum coherence in molecules

Journal Articles

Evaporation and scattering of neon, methane, and water from a dodecane flat liquid jet

Walt Yang, Chin Lee, Steven Saric, Marvin N. Pohl, Daniel M. Neumark

J. Chem. Phys. 159, 054704 (2023)

https://doi.org/10.1063/5.0159796

Published: August 2023

View article titled, Evaporation and scattering of neon, methane, and water from a dodecane flat liquid jet

Journal Articles

Dynamic heterogeneity in polydisperse systems: A comparative study of the role of local structural order parameter and particle size

Palak Patel, Mohit Sharma, Sarika Maitra Bhattacharyya

J. Chem. Phys. 159, 044501 (2023)

https://doi.org/10.1063/5.0156794

Published: July 2023

View article titled, Dynamic heterogeneity in polydisperse systems: A comparative study of the role of local structural order parameter and particle size

Journal Articles

Boltzmann’s equation at 150: Traditional and modern solution techniques for charged particles in neutral gases

G. J. Boyle, P. W. Stokes, R. E. Robson, R. D. White

J. Chem. Phys. 159, 024306 (2023)

https://doi.org/10.1063/5.0153973

Published: July 2023

View article titled, Boltzmann’s equation at 150: Traditional and modern solution techniques for charged particles in neutral gases

Journal Articles

Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules

Tobias Serwatka, Pierre-Nicholas Roy

J. Chem. Phys. 158, 214103 (2023)

https://doi.org/10.1063/5.0154201

Published: June 2023

View article titled, Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules

Journal Articles

On the inadequacy of Stern–Volmer and FRET in describing quenching in binary donor–acceptor solutions

Xuanheng Tan, Justin R. Caram

J. Chem. Phys. 158, 204705 (2023)

https://doi.org/10.1063/5.0148170

Published: May 2023

View article titled, On the inadequacy of Stern–Volmer and FRET in describing quenching in binary donor–acceptor solutions

Includes: Supplementary data

Journal Articles

Solving the Wigner equation for chemically relevant scenarios: Dynamics in 2D

Yu Wang, Lena Simine

J. Chem. Phys. 158, 114111 (2023)

https://doi.org/10.1063/5.0135540

Published: March 2023

View article titled, Solving the Wigner equation for chemically relevant scenarios: Dynamics in 2D

Includes: Supplementary data

Journal Articles

Normal ordering of the angular momentum cylindrical ladder operators and their products with Wigner D , ε 1 functions

Xuanhao Chang, Dmitry V. Millionshchikov, Ilya M. Efremov, Sergey V. Krasnoshchekov

J. Chem. Phys. 158, 104802 (2023)

https://doi.org/10.1063/5.0142809

Published: March 2023

View article titled, Normal ordering of the angular momentum cylindrical ladder operators and their products with Wigner D , ε 1 functions

Includes: Supplementary data

Journal Articles

Theory of radial oscillations in metal nanoparticles driven by optically induced electron density gradients

Robert Salzwedel, Andreas Knorr, Dominik Hoeing, Holger Lange, Malte Selig

J. Chem. Phys. 158, 064107 (2023)

https://doi.org/10.1063/5.0139629

Published: February 2023

View article titled, Theory of radial oscillations in metal nanoparticles driven by optically induced electron density gradients

Journal Articles

Dense random packing with a power-law size distribution: The structure factor, mass–radius relation, and pair distribution function

Alexander Yu. Cherny, Eugen M. Anitas, Vladimir A. Osipov

J. Chem. Phys. 158, 044114 (2023)

https://doi.org/10.1063/5.0134813

Published: January 2023

View article titled, Dense random packing with a power-law size distribution: The structure factor, mass–radius relation, and pair distribution function

Journal Articles

Novel first-principles insights into graphene fluorination

Tahereh Malakoutikhah, S. Javad Hashemifar, Mojtaba Alaei

J. Chem. Phys. 157, 054706 (2022)

https://doi.org/10.1063/5.0091279

Published: August 2022

View article titled, Novel first-principles insights into graphene fluorination

Includes: Supplementary data

Journal Articles

Slow liquid dynamics near solid surfaces: Insights from site-resolved studies of ionic liquids in silica confinement

Robin Köster, Michael Vogel

J. Chem. Phys. 156, 074501 (2022)

https://doi.org/10.1063/5.0079722

Published: February 2022

View article titled, Slow liquid dynamics near solid surfaces: Insights from site-resolved studies of ionic liquids in silica confinement

Includes: Supplementary data

Journal Articles

Focusing and spin polarization of atomic hydrogen beam

Y. Nagaya, H. Nakatsu, S. Ogura, K. Shimazaki, H. Ueta, K. Takeyasu, K. Fukutani

J. Chem. Phys. 155, 194201 (2021)

https://doi.org/10.1063/5.0068251

Published: November 2021

View article titled, Focusing and spin polarization of atomic hydrogen beam

Includes: Supplementary data

Journal Articles

Classical master equations and broadened classical master equations: Some analytical results

Igor G. Medvedev

J. Chem. Phys. 155, 114116 (2021)

https://doi.org/10.1063/5.0064325

Published: September 2021

View article titled, Classical master equations and broadened classical master equations: Some analytical results

Journal Articles

Solving the Wigner equation with signed particle Monte Carlo for chemically relevant potentials

Yu Wang, Lena Simine

J. Chem. Phys. 155, 034109 (2021)

https://doi.org/10.1063/5.0055603

Published: July 2021

View article titled, Solving the Wigner equation with signed particle Monte Carlo for chemically relevant potentials

Journal Articles

Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

Justin Provazza, Roel Tempelaar, David F. Coker

J. Chem. Phys. 155, 014108 (2021)

https://doi.org/10.1063/5.0053735

Published: July 2021

View article titled, Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

Includes: Supplementary data

Journal Articles

A path integral ground state approach for asymmetric top rotors with nuclear spin symmetry: Application to water chains

Tapas Sahoo, Tobias Serwatka, Pierre-Nicholas Roy

J. Chem. Phys. 154, 244305 (2021)

https://doi.org/10.1063/5.0053051

Published: June 2021

View article titled, A path integral ground state approach for asymmetric top rotors with nuclear spin symmetry: Application to water chains

Includes: Supplementary data

Journal Articles

Machine learning phase space quantum dynamics approaches

Xinzijian Liu, Linfeng Zhang, Jian Liu

J. Chem. Phys. 154, 184104 (2021)

https://doi.org/10.1063/5.0046689

Published: May 2021

View article titled, Machine learning phase space quantum dynamics approaches

Includes: Supplementary data

Journal Articles

The Einstein effective temperature can predict the tagged active particle density

Alireza Shakerpoor, Elijah Flenner, Grzegorz Szamel

J. Chem. Phys. 154, 184901 (2021)

https://doi.org/10.1063/5.0049239

Published: May 2021

View article titled, The Einstein effective temperature can predict the tagged active particle density

Journal Articles

On the quantum and classical control of laser-driven isomerization in the Wigner representation

Jens Petersen, Richard Einsele, Roland Mitrić

J. Chem. Phys. 154, 174103 (2021)

https://doi.org/10.1063/5.0046030

Published: May 2021

View article titled, On the quantum and classical control of laser-driven isomerization in the Wigner representation

NARROW

Topics

Zombie cats on the quantum–classical frontier: Wigner–Moyal and semiclassical limit dynamics of quantum coherence in molecules

Evaporation and scattering of neon, methane, and water from a dodecane flat liquid jet

Dynamic heterogeneity in polydisperse systems: A comparative study of the role of local structural order parameter and particle size

Boltzmann’s equation at 150: Traditional and modern solution techniques for charged particles in neutral gases

Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules

On the inadequacy of Stern–Volmer and FRET in describing quenching in binary donor–acceptor solutions

Solving the Wigner equation for chemically relevant scenarios: Dynamics in 2D

Normal ordering of the angular momentum cylindrical ladder operators and their products with Wigner D , ε 1 functions

Theory of radial oscillations in metal nanoparticles driven by optically induced electron density gradients

Dense random packing with a power-law size distribution: The structure factor, mass–radius relation, and pair distribution function

Novel first-principles insights into graphene fluorination

Slow liquid dynamics near solid surfaces: Insights from site-resolved studies of ionic liquids in silica confinement

Focusing and spin polarization of atomic hydrogen beam

Classical master equations and broadened classical master equations: Some analytical results

Solving the Wigner equation with signed particle Monte Carlo for chemically relevant potentials

Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

A path integral ground state approach for asymmetric top rotors with nuclear spin symmetry: Application to water chains

Machine learning phase space quantum dynamics approaches

The Einstein effective temperature can predict the tagged active particle density

On the quantum and classical control of laser-driven isomerization in the Wigner representation

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