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Journal Articles

Calculation of thermodynamic properties of helium using path integral Monte Carlo simulations in the NpT ensemble and ab initio potentials

Philipp Marienhagen, Karsten Meier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 224110 (2024)
https://doi.org/10.1063/5.0243210
Published: December 2024
View articletitled, Calculation of thermodynamic properties of helium using path integral Monte Carlo simulations in the NpT ensemble and ab initio potentials
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Journal Articles

Is the mechanism of “fast sound” the same in liquids with long-range interactions and disparate mass metallic alloys?

Taras Bryk, Ari Paavo Seitsonen, Giancarlo Ruocco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194503 (2024)
https://doi.org/10.1063/5.0239921
Published: November 2024
View articletitled, Is the mechanism of “fast sound” the same in liquids with long-range interactions and disparate mass metallic alloys?
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Journal Articles

A semi-analytic universal model on elasticity across wide temperatures and pressures

Zhen Yang, Jiawei Xian, Xingyu Gao, Fuyang Tian, Haifeng Song
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194101 (2024)
https://doi.org/10.1063/5.0231337
Published: November 2024
View articletitled, A semi-analytic universal model on elasticity across wide temperatures and pressures
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Journal Articles

Longitudinal and transverse collective dynamics in water by simulation using the BK3 model

E. Mocchetti, H. Xu, C. Millot, P. Friant-Michel, J.-F. Wax
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184507 (2024)
https://doi.org/10.1063/5.0230519
Published: November 2024
View articletitled, Longitudinal and transverse collective dynamics in water by simulation using the BK3 model
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Journal Articles

Long ranged stress correlations in the hard sphere liquid

Niklas Grimm, Martin von Bischopinck, Andreas Zumbusch, Matthias Fuchs
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144118 (2024)
https://doi.org/10.1063/5.0225890
Published: October 2024
View articletitled, Long ranged stress correlations in the hard sphere liquid
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Journal Articles

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

Daniele Binosi, Giovanni Garberoglio, Allan H. Harvey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244305 (2024)
https://doi.org/10.1063/5.0217852
Published: June 2024
View articletitled, Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations
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Journal Articles

Ab initio determination of melting and sound velocity of neon up to the deep interior of the Earth

Zhao-Qi Wang, Yun-Jun Gu, Jun Tang, Zheng-Xin Yan, You Xie, Yi-Xian Wang, Xiang-Rong Chen, Qi-Feng Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204711 (2024)
https://doi.org/10.1063/5.0200412
Published: May 2024
View articletitled, Ab initio determination of melting and sound velocity of neon up to the deep interior of the Earth
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Journal Articles

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

Greg A. Kimmel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194508 (2024)
https://doi.org/10.1063/5.0207719
Published: May 2024
View articletitled, Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure
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Journal Articles

Anisotropic materials with abnormal Poisson’s ratios and acoustic velocities

Chunxia Chi, Haixu Cui, Hairui Ding, Jun Kong, Xiao Dong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184705 (2024)
https://doi.org/10.1063/5.0205445
Published: May 2024
View articletitled, Anisotropic materials with abnormal Poisson’s ratios and acoustic velocities
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Includes: Supplementary data
Journal Articles

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

Editor’s Pick
Monika Thol, Sven Michael Pohl, Denis Saric, Roland Span, Jadran Vrabec
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174102 (2024)
https://doi.org/10.1063/5.0188232
Published: May 2024
View articletitled, Fundamental equation of state for mixtures of nitrogen, oxygen, and argon based on molecular simulation data
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Includes: Supplementary data
Journal Articles

Fingerprints of hydrogen bonding in the terahertz dynamics of ethanol and water: An inelastic x-ray scattering study

A. De Francesco, F. Formisano, L. Scaccia, E. Guarini, U. Bafile, M. A. González, A. Alatas, S. T. Lynch, A. Cunsolo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244501 (2023)
https://doi.org/10.1063/5.0180961
Published: December 2023
View articletitled, Fingerprints of hydrogen bonding in the terahertz dynamics of ethanol and water: An inelastic x-ray scattering study
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Includes: Supplementary data
Journal Articles

Ab initio study of longitudinal and transverse dynamics, including fast sound, in molten UO2 and liquid Li–Pb alloys

Beatriz G. del Rio, Luis E. González
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234502 (2023)
https://doi.org/10.1063/5.0182648
Published: December 2023
View articletitled, Ab initio study of longitudinal and transverse dynamics, including fast sound, in molten UO2 and liquid Li–Pb alloys
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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 articletitled, Development of an analytical exponential-6 equation of state through Monte Carlo simulations
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Includes: Supplementary data
Journal Articles

Sub-THz acoustic excitation of protein motion

Petra Papež, Franci Merzel, Matej Praprotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 135101 (2023)
https://doi.org/10.1063/5.0163801
Published: October 2023
View articletitled, Sub-THz acoustic excitation of protein motion
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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 articletitled, Acoustic properties, elasticity, and equation of state of glycerol under pressure
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Journal Articles

Maximum propagation speed and Cherenkov effect in optical phonon transport through periodic molecular chains

Alexander L. Burin, Igor V. Parshin, Igor V. Rubtsov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054903 (2023)
https://doi.org/10.1063/5.0158201
Published: August 2023
View articletitled, Maximum propagation speed and Cherenkov effect in optical phonon transport through periodic molecular chains
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Journal Articles

Predictive understanding of the surface tension and velocity of sound in ionic liquids using machine learning

Mood Mohan, Micholas Dean Smith, Omar Demerdash, Michelle K. Kidder, Jeremy C. Smith
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214502 (2023)
https://doi.org/10.1063/5.0147052
Published: June 2023
View articletitled, Predictive understanding of the surface tension and velocity of sound in ionic liquids using machine learning
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Includes: Supplementary data
Journal Articles

“Sounding” out crystal nuclei—A mathematical-physical and experimental investigation

Megan J. Povey, Rammile Ettelaie, Ken Lewtas, Andy Price, Xiaojun Lai, Fei Sheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174501 (2023)
https://doi.org/10.1063/5.0139811
Published: May 2023
View articletitled, “Sounding” out crystal nuclei—A mathematical-physical and experimental investigation
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Includes: Supplementary data
Journal Articles

Ice phonon spectra and Bayes inference: A gateway to a new understanding of terahertz sound propagation in water

A. De Francesco, F. Formisano, L. Scaccia, E. Guarini, U. Bafile, A. Alatas, S. T. Lynch, A. Cunsolo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134509 (2023)
https://doi.org/10.1063/5.0141372
Published: April 2023
View articletitled, Ice phonon spectra and Bayes inference: A gateway to a new understanding of terahertz sound propagation in water
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Includes: Supplementary data
Journal Articles

Gigahertz elastic modulus and OH stretching frequency correlate with Jones–Dole’s B-coefficient in aqueous solutions of the Hofmeister series

E. A. Dobrynina, V. A. Zykova, S. V. Adichtchev, N. V. Surovtsev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034504 (2023)
https://doi.org/10.1063/5.0130490
Published: January 2023
View articletitled, Gigahertz elastic modulus and OH stretching frequency correlate with Jones–Dole’s B-coefficient in aqueous solutions of the Hofmeister series
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Includes: Supplementary data