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Journal Articles

Influence of quantum corrections on the predicted isobaric heat capacity of polarizable water models

Edoardo Savoia, Elton Oyarzua, B. D. Todd, Richard J. Sadus

J. Chem. Phys. 162, 144503 (2025)

https://doi.org/10.1063/5.0256589

Published: April 2025

View articletitled, Influence of quantum corrections on the predicted isobaric heat capacity of polarizable water models

Journal Articles

Quantum corrections to the kinetic energy and the ab initio-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen

Ulrich K. Deiters, Richard J. Sadus

J. Chem. Phys. 162, 124502 (2025)

https://doi.org/10.1063/5.0257977

Published: March 2025

View articletitled, Quantum corrections to the kinetic energy and the ab initio-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen

Journal Articles

An intermolecular potential for hydrogen: Classical molecular simulation of pressure–density–temperature behavior, vapor–liquid equilibria, and critical and triple point properties

Ulrich K. Deiters, Richard J. Sadus

J. Chem. Phys. 158, 194502 (2023)

https://doi.org/10.1063/5.0148248

Published: May 2023

View articletitled, An intermolecular potential for hydrogen: Classical molecular simulation of pressure–density–temperature behavior, vapor–liquid equilibria, and critical and triple point properties

Includes: Supplementary data

Journal Articles

Accurate determination of solid–liquid equilibria by molecular simulation: Behavior of Ne, Ar, Kr, and Xe from low to high pressures

Ulrich K. Deiters, Richard J. Sadus

J. Chem. Phys. 157, 204504 (2022)

https://doi.org/10.1063/5.0125809

Published: November 2022

View articletitled, Accurate determination of solid–liquid equilibria by molecular simulation: Behavior of Ne, Ar, Kr, and Xe from low to high pressures

Includes: Supplementary data

Journal Articles

Effect of the range of particle cohesion on the phase behavior and thermodynamic properties of fluids

Richard J. Sadus

J. Chem. Phys. 153, 244502 (2020)

https://doi.org/10.1063/5.0031517

Published: December 2020

View articletitled, Effect of the range of particle cohesion on the phase behavior and thermodynamic properties of fluids

Includes: Supplementary data

Journal Articles

Combining intermolecular potentials for the prediction of fluid properties: Two-body and three-body interactions

Richard J. Sadus

J. Chem. Phys. 153, 214509 (2020)

https://doi.org/10.1063/5.0033466

Published: December 2020

View articletitled, Combining intermolecular potentials for the prediction of fluid properties: Two-body and three-body interactions

Includes: Supplementary data

Journal Articles

Vapor–liquid equilibria and cohesive r⁻⁴ interactions

Richard J. Sadus

J. Chem. Phys. 153, 204504 (2020)

https://doi.org/10.1063/5.0029552

Published: November 2020

View articletitled, Vapor–liquid equilibria and cohesive r−4 interactions

Includes: Supplementary data

Journal Articles

Fully a priori prediction of the vapor-liquid equilibria of Ar, Kr, and Xe from ab initio two-body plus three-body interatomic potentials

Ulrich K. Deiters, Richard J. Sadus

J. Chem. Phys. 151, 034509 (2019)

https://doi.org/10.1063/1.5109052

Published: July 2019

View articletitled, Fully a priori prediction of the vapor-liquid equilibria of Ar, Kr, and Xe from ab initio two-body plus three-body interatomic potentials

Journal Articles

Flow of water through carbon nanotubes predicted by different atomistic water models

James Losey, Sridhar K. Kannam, B. D. Todd, Richard J. Sadus

J. Chem. Phys. 150, 194501 (2019)

https://doi.org/10.1063/1.5086054

Published: May 2019

View articletitled, Flow of water through carbon nanotubes predicted by different atomistic water models

Journal Articles

Two-body interatomic potentials for He, Ne, Ar, Kr, and Xe from ab initio data

Ulrich K. Deiters, Richard J. Sadus

J. Chem. Phys. 150, 134504 (2019)

https://doi.org/10.1063/1.5085420

Published: April 2019

View articletitled, Two-body interatomic potentials for He, Ne, Ar, Kr, and Xe from ab initio data

Journal Articles

Erratum: “Two-body intermolecular potentials from second virial coefficient properties” [J. Chem. Phys. 150, 024503 (2019)]

Richard J. Sadus

J. Chem. Phys. 150, 079901 (2019)

https://doi.org/10.1063/1.5091046

Published: February 2019

View articletitled, Erratum: “Two-body intermolecular potentials from second virial coefficient properties” [J. Chem. Phys. 150, 024503 (2019)]

Journal Articles

Erratum: “Second virial coefficient properties of the n - m Lennard-Jones/Mie potential” [J. Chem. Phys. 149, 074504 (2018)]

Richard J. Sadus

J. Chem. Phys. 150, 079902 (2019)

https://doi.org/10.1063/1.5091043

Published: February 2019

View articletitled, Erratum: “Second virial coefficient properties of the n - m Lennard-Jones/Mie potential” [J. Chem. Phys. 149, 074504 (2018)]

Journal Articles

Two-body intermolecular potentials from second virial coefficient properties

Richard J. Sadus

J. Chem. Phys. 150, 024503 (2019)

https://doi.org/10.1063/1.5080308

Published: January 2019

View articletitled, Two-body intermolecular potentials from second virial coefficient properties

Journal Articles

Second virial coefficient properties of the n-m Lennard-Jones/Mie potential

Richard J. Sadus

J. Chem. Phys. 149, 074504 (2018)

https://doi.org/10.1063/1.5041320

Published: August 2018

View articletitled, Second virial coefficient properties of the n-m Lennard-Jones/Mie potential

Includes: Supplementary data

Journal Articles

Ab initio interatomic potentials and the thermodynamic properties of fluids

Maryna Vlasiuk, Richard J. Sadus

J. Chem. Phys. 147, 024505 (2017)

https://doi.org/10.1063/1.4991012

Published: July 2017

View articletitled, Ab initio interatomic potentials and the thermodynamic properties of fluids

Journal Articles

Predicting vapor-liquid phase equilibria with augmented ab initio interatomic potentials

Maryna Vlasiuk, Richard J. Sadus

J. Chem. Phys. 146, 244504 (2017)

https://doi.org/10.1063/1.4986917

Published: June 2017

View articletitled, Predicting vapor-liquid phase equilibria with augmented ab initio interatomic potentials

Includes: Supplementary data

Journal Articles

Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon

Maryna Vlasiuk, Federico Frascoli, Richard J. Sadus

J. Chem. Phys. 145, 104501 (2016)

https://doi.org/10.1063/1.4961682

Published: September 2016

View articletitled, Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon

Includes: Supplementary data

Journal Articles

Molecular simulation of fluids with non-identical intermolecular potentials: Thermodynamic properties of 10-5 + 12-6 Mie potential binary mixtures

Thomas Stiegler, Richard J. Sadus

J. Chem. Phys. 142, 084504 (2015)

https://doi.org/10.1063/1.4908530

Published: February 2015

View articletitled, Molecular simulation of fluids with non-identical intermolecular potentials: Thermodynamic properties of 10-5 + 12-6 Mie potential binary mixtures

Journal Articles

Mg²⁺ coordinating dynamics in Mg:ATP fueled motor proteins

A. Bojovschi, Ming S. Liu, Richard J. Sadus

J. Chem. Phys. 140, 115102 (2014)

https://doi.org/10.1063/1.4867898

Published: March 2014

View articletitled, Mg2+ coordinating dynamics in Mg:ATP fueled motor proteins

Journal Articles

Thermodynamic properties and diffusion of water + methane binary mixtures

I. Shvab, Richard J. Sadus

J. Chem. Phys. 140, 104505 (2014)

https://doi.org/10.1063/1.4867282

Published: March 2014

View articletitled, Thermodynamic properties and diffusion of water + methane binary mixtures

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Influence of quantum corrections on the predicted isobaric heat capacity of polarizable water models

Quantum corrections to the kinetic energy and the ab initio-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen

An intermolecular potential for hydrogen: Classical molecular simulation of pressure–density–temperature behavior, vapor–liquid equilibria, and critical and triple point properties

Accurate determination of solid–liquid equilibria by molecular simulation: Behavior of Ne, Ar, Kr, and Xe from low to high pressures

Effect of the range of particle cohesion on the phase behavior and thermodynamic properties of fluids

Combining intermolecular potentials for the prediction of fluid properties: Two-body and three-body interactions

Vapor–liquid equilibria and cohesive r⁻⁴ interactions

Fully a priori prediction of the vapor-liquid equilibria of Ar, Kr, and Xe from ab initio two-body plus three-body interatomic potentials

Flow of water through carbon nanotubes predicted by different atomistic water models

Two-body interatomic potentials for He, Ne, Ar, Kr, and Xe from ab initio data

Erratum: “Two-body intermolecular potentials from second virial coefficient properties” [J. Chem. Phys. 150, 024503 (2019)]

Erratum: “Second virial coefficient properties of the n - m Lennard-Jones/Mie potential” [J. Chem. Phys. 149, 074504 (2018)]

Two-body intermolecular potentials from second virial coefficient properties

Second virial coefficient properties of the n-m Lennard-Jones/Mie potential

Ab initio interatomic potentials and the thermodynamic properties of fluids

Predicting vapor-liquid phase equilibria with augmented ab initio interatomic potentials

Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon

Molecular simulation of fluids with non-identical intermolecular potentials: Thermodynamic properties of 10-5 + 12-6 Mie potential binary mixtures

Mg²⁺ coordinating dynamics in Mg:ATP fueled motor proteins

Thermodynamic properties and diffusion of water + methane binary mixtures

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