Page 1 | Search Results | The Journal of Chemical Physics

1-20 of 145

Sort by

Sort Order Select

Journal Articles

Prediction of induced fluxes in reverse nonequilibrium molecular dynamics

Tatsuma Oishi, Yusuke Koide, Takato Ishida, Yuichi Masubuchi, Takashi Uneyama

J. Chem. Phys. 162, 054120 (2025)

https://doi.org/10.1063/5.0236799

Published: February 2025

View article titled, Prediction of induced fluxes in reverse nonequilibrium molecular dynamics

Journal Articles

Reactive scattering of H₂ on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation

Bauke Smits, Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Jörg Meyer, Mark F. Somers

J. Chem. Phys. 161, 154702 (2024)

https://doi.org/10.1063/5.0231559

Published: October 2024

View article titled, Reactive scattering of H2 on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation

Journal Articles

Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH₃Cl colliding with He

Yosra Ajili, Driss Ben Abdallah, Majdi Hochlaf

J. Chem. Phys. 160, 224306 (2024)

https://doi.org/10.1063/5.0207912

Published: June 2024

View article titled, Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH3Cl colliding with He

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

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

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

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

Ab initio investigation of the CO–N₂ quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

Hubert Jóźwiak, Franck Thibault, Hubert Cybulski, Piotr Wcisło

J. Chem. Phys. 154, 054314 (2021)

https://doi.org/10.1063/5.0040438

Published: February 2021

View article titled, Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

Includes: Supplementary data

Journal Articles

Kinetic energy deposited into a nanodroplet, cluster, or molecule in a sticking collision with background gas

Jiahao Liang, Vitaly V. Kresin

J. Chem. Phys. 153, 196101 (2020)

https://doi.org/10.1063/5.0031865

Published: November 2020

View article titled, Kinetic energy deposited into a nanodroplet, cluster, or molecule in a sticking collision with background gas

Journal Articles

Investigating the validity of Schrage relationships for water using molecular dynamics simulations

Anirban Chandra, Pawel Keblinski

J. Chem. Phys. 153, 124505 (2020)

https://doi.org/10.1063/5.0018726

Published: September 2020

View article titled, Investigating the validity of Schrage relationships for water using molecular dynamics simulations

Journal Articles

Temperature relaxation in binary hard-sphere mixture system: Molecular dynamics and kinetic theory study

Shigenori Tanaka, Kohei Shimamura

J. Chem. Phys. 153, 034114 (2020)

https://doi.org/10.1063/5.0011181

Published: July 2020

View article titled, Temperature relaxation in binary hard-sphere mixture system: Molecular dynamics and kinetic theory study

Journal Articles

A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation

Brendan Smith, Alexey V. Akimov

J. Chem. Phys. 151, 124107 (2019)

https://doi.org/10.1063/1.5122770

Published: September 2019

View article titled, A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation

Journal Articles

Osmotic pressure of permeable ionic microgels: Poisson-Boltzmann theory and exact statistical mechanical relations in the cell model

Alan R. Denton, Mohammed O. Alziyadi

J. Chem. Phys. 151, 074903 (2019)

https://doi.org/10.1063/1.5091115

Published: August 2019

View article titled, Osmotic pressure of permeable ionic microgels: Poisson-Boltzmann theory and exact statistical mechanical relations in the cell model

Journal Articles

Efficient equilibration of hard spheres with Newtonian event chains

Marco Klement, Michael Engel

J. Chem. Phys. 150, 174108 (2019)

https://doi.org/10.1063/1.5090882

Published: May 2019

View article titled, Efficient equilibration of hard spheres with Newtonian event chains

Journal Articles

Maxwell-Boltzmann versus non-ergodic events in the velocity distribution of water molecules evaporated from protonated water nanodroplets

F. Berthias, L. Feketeová, H. Abdoul-Carime, F. Calvo, B. Farizon, M. Farizon, T. D. Märk

J. Chem. Phys. 149, 084308 (2018)

https://doi.org/10.1063/1.5037281

Published: August 2018

View article titled, Maxwell-Boltzmann versus non-ergodic events in the velocity distribution of water molecules evaporated from protonated water nanodroplets

Journal Articles

Velocity distribution functions for O⁺(⁴S_3/2) ions drifting in helium and cross section for reaction of O⁺(⁴S_3/2) with N₂(v = 0)

Larry A. Viehland, Rainer Johnsen

J. Chem. Phys. 149, 074311 (2018)

https://doi.org/10.1063/1.5033426

Published: August 2018

View article titled, Velocity distribution functions for O+(4S3/2) ions drifting in helium and cross section for reaction of O+(4S3/2) with N2(v = 0)

Includes: Supplementary data

Journal Articles

Dielectric boundary effects on the interaction between planar charged surfaces with counterions only

Alexandre P. dos Santos, Roland R. Netz

J. Chem. Phys. 148, 164103 (2018)

https://doi.org/10.1063/1.5022226

Published: April 2018

View article titled, Dielectric boundary effects on the interaction between planar charged surfaces with counterions only

Journal Articles

Role of translational entropy in spatially inhomogeneous, coarse-grained models

Marcel Langenberg, Nicholas E. Jackson, Juan J. de Pablo, Marcus Müller

J. Chem. Phys. 148, 094112 (2018)

https://doi.org/10.1063/1.5018178

Published: March 2018

View article titled, Role of translational entropy in spatially inhomogeneous, coarse-grained models

Journal Articles

Pressure control in interfacial systems: Atomistic simulations of vapor nucleation

S. Marchio, S. Meloni, A. Giacomello, C. Valeriani, C. M. Casciola

J. Chem. Phys. 148, 064706 (2018)

https://doi.org/10.1063/1.5011106

Published: February 2018

View article titled, Pressure control in interfacial systems: Atomistic simulations of vapor nucleation

Includes: Supplementary data

Journal Articles

Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations

Romain Vermorel, Fouad Oulebsir, Guillaume Galliero

J. Chem. Phys. 147, 101102 (2017)

https://doi.org/10.1063/1.4997865

Published: September 2017

View article titled, Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations

Includes: Supplementary data

NARROW

Topics

Prediction of induced fluxes in reverse nonequilibrium molecular dynamics

Reactive scattering of H₂ on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation

Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH₃Cl colliding with He

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

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

Novel first-principles insights into graphene fluorination

Focusing and spin polarization of atomic hydrogen beam

Ab initio investigation of the CO–N₂ quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

Kinetic energy deposited into a nanodroplet, cluster, or molecule in a sticking collision with background gas

Investigating the validity of Schrage relationships for water using molecular dynamics simulations

Temperature relaxation in binary hard-sphere mixture system: Molecular dynamics and kinetic theory study

A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation

Osmotic pressure of permeable ionic microgels: Poisson-Boltzmann theory and exact statistical mechanical relations in the cell model

Efficient equilibration of hard spheres with Newtonian event chains

Maxwell-Boltzmann versus non-ergodic events in the velocity distribution of water molecules evaporated from protonated water nanodroplets

Velocity distribution functions for O⁺(⁴S_3/2) ions drifting in helium and cross section for reaction of O⁺(⁴S_3/2) with N₂(v = 0)

Dielectric boundary effects on the interaction between planar charged surfaces with counterions only

Role of translational entropy in spatially inhomogeneous, coarse-grained models

Pressure control in interfacial systems: Atomistic simulations of vapor nucleation

Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only