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Journal Articles

On a direct method of calculating pressure in the canonical ensemble

Fernando Takeshi Tanouye, Jozismar Rodrigues Alves
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064101 (2024)
https://doi.org/10.1063/5.0187585
Published: February 2024
View article titled, On a direct method of calculating pressure in the canonical ensemble
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Journal Articles

Energy is not a convex function of particle number for r−k interparticle potentials with k > log34

Paul W. Ayers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044110 (2024)
https://doi.org/10.1063/5.0179137
Published: January 2024
View article titled, Energy is not a convex function of particle number for r<sup>−k</sup> interparticle potentials with k &gt; log<sub>3</sub>4
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Includes: Supplementary data
Journal Articles

Computational optimal transport for molecular spectra: The fully continuous case

Nathan A. Seifert, Kirill Prozument, Michael J. Davis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164110 (2023)
https://doi.org/10.1063/5.0166469
Published: October 2023
View article titled, Computational optimal transport for molecular spectra: The fully continuous case
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Includes: Supplementary data
Journal Articles

Studying and exploring potential energy surfaces of compressed molecules: A fresh theory from the extreme pressure polarizable continuum model

Roberto Cammi, Bo Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 114101 (2022)
https://doi.org/10.1063/5.0104269
Published: September 2022
View article titled, Studying and exploring potential energy surfaces of compressed molecules: A fresh theory from the extreme pressure polarizable continuum model
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Includes: Supplementary data
Journal Articles

Stochastic exciton-scattering theory of optical line shapes: Renormalized many-body contributions

Hao Li, S. A. Shah, Eric R. Bittner, Andrei Piryatinski, Carlos Silva-Acuña
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 054103 (2022)
https://doi.org/10.1063/5.0095575
Published: August 2022
View article titled, Stochastic exciton-scattering theory of optical line shapes: Renormalized many-body contributions
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Journal Articles

Density-functional theory on graphs

Markus Penz, Robert van Leeuwen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 244111 (2021)
https://doi.org/10.1063/5.0074249
Published: December 2021
View article titled, Density-functional theory on graphs
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Journal Articles

Dipolar Poisson models in a dual view

Hélène Berthoumieux, Geoffrey Monet, Ralf Blossey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 024112 (2021)
https://doi.org/10.1063/5.0056430
Published: July 2021
View article titled, Dipolar Poisson models in a dual view
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Journal Articles

Density functional theory for molecular liquids based on interaction site model and self-consistent integral equations for site–site pair correlation functions

Tomoaki Yagi, Hirofumi Sato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 164102 (2020)
https://doi.org/10.1063/5.0022568
Published: October 2020
View article titled, Density functional theory for molecular liquids based on interaction site model and self-consistent integral equations for site–site pair correlation functions
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Journal Articles

Large deviation theory for the kinetics and energetics of turnover of enzyme catalysis in a chemiostatic flow

Biswajit Das, Gautam Gangopadhyay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 174104 (2018)
https://doi.org/10.1063/1.5011786
Published: May 2018
View article titled, Large deviation theory for the kinetics and energetics of turnover of enzyme catalysis in a chemiostatic flow
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Journal Articles

Importance sampling large deviations in nonequilibrium steady states. I

Editor’s Pick
Ushnish Ray, Garnet Kin-Lic Chan, David T. Limmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 124120 (2018)
https://doi.org/10.1063/1.5003151
Published: March 2018
View article titled, Importance sampling large deviations in nonequilibrium steady states. I
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Journal Articles

Thermodynamic formalism for transport coefficients with an application to the shear modulus and shear viscosity

Thomas Palmer, Thomas Speck
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 124130 (2017)
https://doi.org/10.1063/1.4979124
Published: March 2017
View article titled, Thermodynamic formalism for transport coefficients with an application to the shear modulus and shear viscosity
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Journal Articles

Note: The minimum electrophilicity and the hard/soft acid/base principles

Ramón Alain Miranda-Quintana
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 046101 (2017)
https://doi.org/10.1063/1.4974987
Published: January 2017
View article titled, Note: The minimum electrophilicity and the hard/soft acid/base principles
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Journal Articles

Obstruction enhances the diffusivity of self-propelled rod-like particles

Hamidreza Khalilian, Hossein Fazli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 164909 (2016)
https://doi.org/10.1063/1.4966188
Published: October 2016
View article titled, Obstruction enhances the diffusivity of self-propelled rod-like particles
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Journal Articles

Extension, torque, and supercoiling in single, stretched, and twisted DNA molecules

Pui-Man Lam, Yi Zhen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 174901 (2015)
https://doi.org/10.1063/1.4934988
Published: November 2015
View article titled, Extension, torque, and supercoiling in single, stretched, and twisted DNA molecules
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Journal Articles

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

Marco Franco-Pérez, José L. Gázquez, Paul W. Ayers, Alberto Vela
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 154103 (2015)
https://doi.org/10.1063/1.4932539
Published: October 2015
View article titled, Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures
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Journal Articles

Predicting critical temperatures of ionic and non-ionic fluids from thermophysical data obtained near the melting point

Volker C. Weiss
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 144503 (2015)
https://doi.org/10.1063/1.4932404
Published: October 2015
View article titled, Predicting critical temperatures of ionic and non-ionic fluids from thermophysical data obtained near the melting point
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Includes: Supplementary data
Journal Articles

A structural study of a two-dimensional electrolyte by Monte Carlo simulations

Jana Aupic, Tomaz Urbic
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 014506 (2015)
https://doi.org/10.1063/1.4905159
Published: January 2015
View article titled, A structural study of a two-dimensional electrolyte by Monte Carlo simulations
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Journal Articles

Excitation energies along a range-separated adiabatic connection

Elisa Rebolini, Julien Toulouse, Andrew M. Teale, Trygve Helgaker, Andreas Savin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 044123 (2014)
https://doi.org/10.1063/1.4890652
Published: July 2014
View article titled, Excitation energies along a range-separated adiabatic connection
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Includes: Supplementary data
Journal Articles

Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number

Mel Levy, James S. M. Anderson, Farnaz Heidar Zadeh, Paul W. Ayers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 18A538 (2014)
https://doi.org/10.1063/1.4871734
Published: April 2014
View article titled, Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number
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Journal Articles

Tight constraints on the exchange-correlation potentials of degenerate states

Paul W. Ayers, Mel Levy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 18A537 (2014)
https://doi.org/10.1063/1.4871732
Published: April 2014
View article titled, Tight constraints on the exchange-correlation potentials of degenerate states
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