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Journal Articles

An ab initio approach to the Hugoniot

Jacob S. Wilkins, Matt I. J. Probert

J. Chem. Phys. 161, 144113 (2024)

https://doi.org/10.1063/5.0229565

Published: October 2024

View article titled, An ab initio approach to the Hugoniot

Journal Articles

Electronic structure of zaykovite Rh₃Se₄, prediction, and analysis of physical properties of related materials: Pd₃Se₄, Ir₃Se₄, and Pt₃Se₄

Leonid S. Taran, Sergey V. Eremeev, Sergey V. Streltsov

J. Chem. Phys. 161, 134710 (2024)

https://doi.org/10.1063/5.0232257

Published: October 2024

View article titled, Electronic structure of zaykovite Rh3Se4, prediction, and analysis of physical properties of related materials: Pd3Se4, Ir3Se4, and Pt3Se4

Journal Articles

Beyond the mean-field approximation for pair correlations in classical density functional theory: Reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT

Thomas Bernet, Srikanth Ravipati, Harry Cárdenas, Erich A. Müller, George Jackson

J. Chem. Phys. 161, 094115 (2024)

https://doi.org/10.1063/5.0219968

Published: September 2024

View article titled, Beyond the mean-field approximation for pair correlations in classical density functional theory: Reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT

Journal Articles

Accuracy, transferability, and computational efficiency of interatomic potentials for simulations of carbon under extreme conditions

Jonathan T. Willman, Joseph M. Gonzalez, Kien Nguyen-Cong, Sebastien Hamel, Vincenzo Lordi, Ivan I. Oleynik

J. Chem. Phys. 161, 084709 (2024)

https://doi.org/10.1063/5.0218705

Published: August 2024

View article titled, Accuracy, transferability, and computational efficiency of interatomic potentials for simulations of carbon under extreme conditions

Journal Articles

Stability mechanism of crystalline CO₂ and Xe

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki, Munetaka Takeuchi, Yoshihito Mori, Takumi Kono

J. Chem. Phys. 161, 084501 (2024)

https://doi.org/10.1063/5.0223879

Published: August 2024

View article titled, Stability mechanism of crystalline CO2 and Xe

Journal Articles

Insight into properties of sizable glass former from volumetric measurements

Marzena Rams-Baron, Alfred Błażytko, Riccardo Casalini, Marian Paluch

J. Chem. Phys. 161, 064502 (2024)

https://doi.org/10.1063/5.0217660

Published: August 2024

View article titled, Insight into properties of sizable glass former from volumetric measurements

Journal Articles

Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study

Parsa Habibi, Poulumi Dey, Thijs J. H. Vlugt, Othonas A. Moultos

J. Chem. Phys. 161, 054304 (2024)

https://doi.org/10.1063/5.0221004

Published: August 2024

View article titled, Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study

Journal Articles

Estimating metastable thermodynamic properties by isochoric extrapolation from stable states

Ailo Aasen, Morten Hammer, David Reguera, Øivind Wilhelmsen

J. Chem. Phys. 161, 044113 (2024)

https://doi.org/10.1063/5.0220207

Published: July 2024

View article titled, Estimating metastable thermodynamic properties by isochoric extrapolation from stable states

Journal Articles

Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?

L. F. Sedano, S. Blazquez, C. Vega

J. Chem. Phys. 161, 044505 (2024)

https://doi.org/10.1063/5.0211871

Published: July 2024

View article titled, Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?

Journal Articles

Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations

Daniele Binosi, Giovanni Garberoglio, Allan H. Harvey

J. Chem. Phys. 160, 244305 (2024)

https://doi.org/10.1063/5.0217852

Published: June 2024

View article titled, Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations

Journal Articles

Topology of thermodynamic potentials using physical models: Helmholtz, Gibbs, Grand, and Null

Isabel Nitzke, Simon Stephan, Jadran Vrabec

J. Chem. Phys. 160, 214104 (2024)

https://doi.org/10.1063/5.0207592

Published: June 2024

View article titled, Topology of thermodynamic potentials using physical models: Helmholtz, Gibbs, Grand, and Null

Journal Articles

Isotope effects in supercooled H₂O and D₂O and a corresponding-states-like rescaling of the temperature and pressure

Greg A. Kimmel

J. Chem. Phys. 160, 194508 (2024)

https://doi.org/10.1063/5.0207719

Published: May 2024

View article titled, Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure

Journal Articles

Avoiding pitfalls in molecular simulation of vapor sorption: Example of propane and isobutane in metal–organic frameworks for adsorption cooling applications

Filip Formalik, Haoyuan Chen, Randall Q. Snurr

J. Chem. Phys. 160, 184118 (2024)

https://doi.org/10.1063/5.0202748

Published: May 2024

View article titled, Avoiding pitfalls in molecular simulation of vapor sorption: Example of propane and isobutane in metal–organic frameworks for adsorption cooling applications

Includes: Supplementary data

Journal Articles

Fundamental equation of state for mixtures of nitrogen, oxygen, and argon based on molecular simulation data

Monika Thol, Sven Michael Pohl, Denis Saric, Roland Span, Jadran Vrabec

J. Chem. Phys. 160, 174102 (2024)

https://doi.org/10.1063/5.0188232

Published: May 2024

View article titled, Fundamental equation of state for mixtures of nitrogen, oxygen, and argon based on molecular simulation data

Includes: Supplementary data

Journal Articles

Generic low-density corrections to the equation of state of chain molecules with repulsive intermolecular forces

Thijs van Westen, Philipp Rehner, Thijs J. H. Vlugt, Joachim Gross

J. Chem. Phys. 160, 174105 (2024)

https://doi.org/10.1063/5.0197910

Published: May 2024

View article titled, Generic low-density corrections to the equation of state of chain molecules with repulsive intermolecular forces

Includes: Supplementary data

Journal Articles

Theoretical and practical investigation of ion–ion association in electrolyte solutions

Saman Naseri Boroujeni, B. Maribo-Mogensen, X. Liang, G. M. Kontogeorgis

J. Chem. Phys. 160, 154509 (2024)

https://doi.org/10.1063/5.0198308

Published: April 2024

View article titled, Theoretical and practical investigation of ion–ion association in electrolyte solutions

Journal Articles

Potential energy landscape of a flexible water model: Equation of state, configurational entropy, and Adam–Gibbs relationship

Ali Eltareb, Gustavo E. Lopez, Nicolas Giovambattista

J. Chem. Phys. 160, 154510 (2024)

https://doi.org/10.1063/5.0200306

Published: April 2024

View article titled, Potential energy landscape of a flexible water model: Equation of state, configurational entropy, and Adam–Gibbs relationship

Includes: Supplementary data

Journal Articles

Prediction of water anomalous properties by introducing the two-state theory in SAFT

Nefeli Novak, Xiaodong Liang, Georgios M. Kontogeorgis

J. Chem. Phys. 160, 104505 (2024)

https://doi.org/10.1063/5.0186752

Published: March 2024

View article titled, Prediction of water anomalous properties by introducing the two-state theory in SAFT

Includes: Supplementary data

Journal Articles

Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling

Yingchun Zhang, Xiandong Liu, Adri C. T. van Duin, Xiancai Lu, Evert Jan Meijer

J. Chem. Phys. 160, 094103 (2024)

https://doi.org/10.1063/5.0194486

Published: March 2024

View article titled, Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling

Includes: Supplementary data

Journal Articles

Vapor–liquid equilibrium and thermodynamic properties of saturated argon and krypton from Monte Carlo simulations using ab initio potentials

Philipp Ströker, Karsten Meier

J. Chem. Phys. 160, 094503 (2024)

https://doi.org/10.1063/5.0196466

Published: March 2024

View article titled, Vapor–liquid equilibrium and thermodynamic properties of saturated argon and krypton from Monte Carlo simulations using ab initio potentials

Includes: Supplementary data

NARROW

Topics

An ab initio approach to the Hugoniot

Electronic structure of zaykovite Rh₃Se₄, prediction, and analysis of physical properties of related materials: Pd₃Se₄, Ir₃Se₄, and Pt₃Se₄

Beyond the mean-field approximation for pair correlations in classical density functional theory: Reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT

Accuracy, transferability, and computational efficiency of interatomic potentials for simulations of carbon under extreme conditions

Stability mechanism of crystalline CO₂ and Xe

Insight into properties of sizable glass former from volumetric measurements

Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study

Estimating metastable thermodynamic properties by isochoric extrapolation from stable states

Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?

Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations

Topology of thermodynamic potentials using physical models: Helmholtz, Gibbs, Grand, and Null

Isotope effects in supercooled H₂O and D₂O and a corresponding-states-like rescaling of the temperature and pressure

Avoiding pitfalls in molecular simulation of vapor sorption: Example of propane and isobutane in metal–organic frameworks for adsorption cooling applications

Fundamental equation of state for mixtures of nitrogen, oxygen, and argon based on molecular simulation data

Generic low-density corrections to the equation of state of chain molecules with repulsive intermolecular forces

Theoretical and practical investigation of ion–ion association in electrolyte solutions

Potential energy landscape of a flexible water model: Equation of state, configurational entropy, and Adam–Gibbs relationship

Prediction of water anomalous properties by introducing the two-state theory in SAFT

Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling

Vapor–liquid equilibrium and thermodynamic properties of saturated argon and krypton from Monte Carlo simulations using ab initio potentials

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