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Journal Articles

Local density dependent potentials for an underlying van der Waals equation of state: A simulation and density functional theory analysis

James P. D. O’Connor, Joanne L. Cook, Ian P. Stott, Andrew J. Masters, Carlos Avendaño
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194109 (2023)
https://doi.org/10.1063/5.0171331
Published: November 2023
View article titled, Local density dependent potentials for an underlying van der Waals equation of state: A simulation and density functional theory analysis
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Journal Articles

Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability

Jaehyeok Jin, Jisung Hwang, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184105 (2023)
https://doi.org/10.1063/5.0160567
Published: November 2023
View article titled, Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability
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Includes: Supplementary data
Journal Articles

Janus helices: From fully attractive to hard helices

Laura Dal Compare, Flavio Romano, Jared A. Wood, Asaph Widmer-Cooper, Achille Giacometti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174905 (2023)
https://doi.org/10.1063/5.0168766
Published: November 2023
View article titled, Janus helices: From fully attractive to hard helices
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Includes: Supplementary data
Journal Articles

Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns

Peng Geng, Sergey Zybin, Saber Naserifar, William A. Goddard, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164104 (2023)
https://doi.org/10.1063/5.0174188
Published: October 2023
View article titled, Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns
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Journal Articles

Development of an analytical exponential-6 equation of state through Monte Carlo simulations

Peter Hallstadius
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164501 (2023)
https://doi.org/10.1063/5.0171319
Published: October 2023
View article titled, Development of an analytical exponential-6 equation of state through Monte Carlo simulations
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Includes: Supplementary data
Journal Articles

Binding Debye–Hückel theory for associative electrolyte solutions

S. Naseri Boroujeni, B. Maribo-Mogensen, X. Liang, G. M. Kontogeorgis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154503 (2023)
https://doi.org/10.1063/5.0170146
Published: October 2023
View article titled, Binding Debye–Hückel theory for associative electrolyte solutions
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Journal Articles

Anisotropic particle multiphase equilibria in nonuniform fields

Philippe B. Baron, Rachel S. Hendley, Michael A. Bevan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124902 (2023)
https://doi.org/10.1063/5.0169659
Published: September 2023
View article titled, Anisotropic particle multiphase equilibria in nonuniform fields
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Journal Articles

Equation of state predictions for ScF3 and CaZrF6 with neural network-driven molecular dynamics

John P. Stoppelman, Angus P. Wilkinson, Jesse G. McDaniel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084707 (2023)
https://doi.org/10.1063/5.0157615
Published: August 2023
View article titled, Equation of state predictions for ScF<sub>3</sub> and CaZrF<sub>6</sub> with neural network-driven molecular dynamics
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Includes: Supplementary data
Journal Articles

Acoustic properties, elasticity, and equation of state of glycerol under pressure

Cade Vallero, Muhtar Ahart, Sergey Tkachev, Stella Chariton, Vitali Prakapenka, Seiji Kojima, Stephen A. Gramsch, Russell J. Hemley
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 064506 (2023)
https://doi.org/10.1063/5.0152093
Published: August 2023
View article titled, Acoustic properties, elasticity, and equation of state of glycerol under pressure
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Journal Articles

Entropy of different phases formed by soft rods

Jayeeta Chattopadhyay, Shiang-Tai Lin, Prabal K. Maiti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054503 (2023)
https://doi.org/10.1063/5.0163349
Published: August 2023
View article titled, Entropy of different phases formed by soft rods
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Journal Articles

Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids

Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma, Moritz Humer, Andreas Grüneis, Georg Kresse
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044109 (2023)
https://doi.org/10.1063/5.0156657
Published: July 2023
View article titled, Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
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Journal Articles

On the possible locus of the liquid–liquid critical point in real water from studies of supercooled water using the TIP4P/Ice model

Jorge R. Espinosa, Jose Luis F. Abascal, Lucia F. Sedano, Eduardo Sanz, Carlos Vega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204505 (2023)
https://doi.org/10.1063/5.0147345
Published: May 2023
View article titled, On the possible locus of the liquid–liquid critical point in real water from studies of supercooled water using the TIP4P/Ice model
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Journal Articles

Development of thermodynamically consistent machine-learning equations of state: Application to the Mie fluid

Gustavo Chaparro, Erich A. Müller
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184505 (2023)
https://doi.org/10.1063/5.0146634
Published: May 2023
View article titled, Development of thermodynamically consistent machine-learning equations of state: Application to the Mie fluid
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Includes: Supplementary data
Journal Articles

Physically based equation of state for Mie ν-6 fluids

Anja Reimer, Thijs van Westen, Joachim Gross
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164506 (2023)
https://doi.org/10.1063/5.0141856
Published: April 2023
View article titled, Physically based equation of state for Mie <em>ν</em>-6 fluids
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Journal Articles

Equation of state for the Mie (λr,6) fluid with a repulsive exponent from 11 to 13

Sven Pohl, Robin Fingerhut, Monika Thol, Jadran Vrabec, Roland Span
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084506 (2023)
https://doi.org/10.1063/5.0133412
Published: February 2023
View article titled, Equation of state for the Mie (<em>λ</em><sub>r</sub>,6) fluid with a repulsive exponent from 11 to 13
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Includes: Supplementary data
Journal Articles

Effect of particle anisotropy on the thermodynamics and kinetics of ordering transitions in hard faceted particles

Abhishek K. Sharma, Fernando A. Escobedo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044502 (2023)
https://doi.org/10.1063/5.0135461
Published: January 2023
View article titled, Effect of particle anisotropy on the thermodynamics and kinetics of ordering transitions in hard faceted particles
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Includes: Supplementary data