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Journal Articles

Percolation transition and bimodal density distribution in hydrogen fluoride

Elija Feigl, Pál Jedlovszky, Marcello Sega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204503 (2024)
https://doi.org/10.1063/5.0207202
Published: May 2024
View article titled, Percolation transition and bimodal density distribution in hydrogen fluoride
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Journal Articles

FROG: Exploiting all-atom molecular dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton’s QM/MM polarizable embedding scheme

Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194103 (2024)
https://doi.org/10.1063/5.0203424
Published: May 2024
View article titled, FROG: Exploiting all-atom molecular dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton’s QM/MM polarizable embedding scheme
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Journal Articles

Isotope effect on the anomalies of water: A corresponding states analysis

Frédéric Caupin, Pierre Ragueneau, Bruno Issenmann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 191102 (2024)
https://doi.org/10.1063/5.0205452
Published: May 2024
View article titled, Isotope effect on the anomalies of water: A corresponding states analysis
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Journal Articles

Interfacial properties of the brine + carbon dioxide + oil + silica system

Yafan Yang, Arun Kumar Narayanan Nair, Denvid Lau, Shuyu Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114702 (2024)
https://doi.org/10.1063/5.0197087
Published: March 2024
View article titled, Interfacial properties of the brine + carbon dioxide + oil + silica system
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Includes: Supplementary data
Journal Articles

Identification of local structures in water from supercooled to ambient conditions

Editor’s Pick
Riccardo Foffi, Francesco Sciortino
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094504 (2024)
https://doi.org/10.1063/5.0188764
Published: March 2024
View article titled, Identification of local structures in water from supercooled to ambient conditions
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Includes: Supplementary data
Journal Articles

Probing the thermal resistance of solid–liquid interfaces in nanofluids with molecular dynamics

Iván Carrillo-Berdugo, Javier Navas, Ricardo Grau-Crespo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 014706 (2024)
https://doi.org/10.1063/5.0177616
Published: January 2024
View article titled, Probing the thermal resistance of solid–liquid interfaces in nanofluids with molecular dynamics
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Includes: Supplementary data
Journal Articles

Collective and non-collective molecular dynamics in a ferroelectric nematic liquid crystal studied by broadband dielectric spectroscopy

Aitor Erkoreka, Alenka Mertelj, Mingjun Huang, Satoshi Aya, Nerea Sebastián, Josu Martinez-Perdiguero
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184502 (2023)
https://doi.org/10.1063/5.0173813
Published: November 2023
View article titled, Collective and non-collective molecular dynamics in a ferroelectric nematic liquid crystal studied by broadband dielectric spectroscopy
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Includes: Supplementary data
Journal Articles

Understanding dynamics in coarse-grained models. III. Roles of rotational motion and translation-rotation coupling in coarse-grained dynamics

Jaehyeok Jin, Eok Kyun Lee, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164102 (2023)
https://doi.org/10.1063/5.0167158
Published: October 2023
View article titled, Understanding dynamics in coarse-grained models. III. Roles of rotational motion and translation-rotation coupling in coarse-grained dynamics
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Journal Articles

Dynamical coarse-grained models of molecular liquids and their ideal and non-ideal mixtures

Madhusmita Tripathy, Viktor Klippenstein, Nico F. A. van der Vegt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094904 (2023)
https://doi.org/10.1063/5.0163097
Published: September 2023
View article titled, Dynamical coarse-grained models of molecular liquids and their ideal and non-ideal mixtures
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Includes: Supplementary data
Journal Articles

A temperature-dependent length-scale for transferable local density potentials

Editor’s Pick
Ryan J. Szukalo, W. G. Noid
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 074104 (2023)
https://doi.org/10.1063/5.0157815
Published: August 2023
View article titled, A temperature-dependent length-scale for transferable local density potentials
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Includes: Supplementary data
Journal Articles

Study of polymerization of high-pressure nitrogen by ab initio molecular dynamics

Dominika Melicherová, Roman Martoňák
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244503 (2023)
https://doi.org/10.1063/5.0156014
Published: June 2023
View article titled, Study of polymerization of high-pressure nitrogen by <em>ab initio</em> molecular dynamics
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Includes: Supplementary data
Journal Articles

Engineering the glass structure of a discotic liquid crystal by multiple kinetic arrests

Junguang Yu, Zhenxuan Chen, Caroline Fatina, Debaditya Chatterjee, Harald Bock, Ranko Richert, Paul Voyles, M. D. Ediger, Lian Yu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204503 (2023)
https://doi.org/10.1063/5.0149886
Published: May 2023
View article titled, Engineering the glass structure of a discotic liquid crystal by multiple kinetic arrests
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Journal Articles

A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory

Fabian Belleflamme, Anna-Sophia Hehn, Marcella Iannuzzi, Jürg Hutter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054111 (2023)
https://doi.org/10.1063/5.0122671
Published: February 2023
View article titled, A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory
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Includes: Supplementary data
Journal Articles

Understanding dynamics in coarse-grained models. II. Coarse-grained diffusion modeled using hard sphere theory

Jaehyeok Jin, Kenneth S. Schweizer, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034104 (2023)
https://doi.org/10.1063/5.0116300
Published: January 2023
View article titled, Understanding dynamics in coarse-grained models. II. Coarse-grained diffusion modeled using hard sphere theory
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Journal Articles

Diffusion theory of molecular liquids in the energy representation and application to solvation dynamics

Editor’s Pick
Kazuya Okita, Kento Kasahara, Nobuyuki Matubayasi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244505 (2022)
https://doi.org/10.1063/5.0125432
Published: December 2022
View article titled, Diffusion theory of molecular liquids in the energy representation and application to solvation dynamics
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Includes: Supplementary data
Journal Articles

Study of phase equilibria and thermodynamic properties of liquid mixtures using the integral equation theory: Application to water and alcohol mixtures

Tsuyoshi Yamaguchi, Song-Ho Chong, Norio Yoshida
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 234502 (2022)
https://doi.org/10.1063/5.0131475
Published: December 2022
View article titled, Study of phase equilibria and thermodynamic properties of liquid mixtures using the integral equation theory: Application to water and alcohol mixtures
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Journal Articles

Role of mixing thermodynamic properties on the Soret effect

Tomohiro Kiyosawa, Masahiro Shimizu, Jun Matsuoka, Kento Nakashima, Kenzo Sato, Masayuki Nishi, Yasuhiko Shimotsuma, Kiyotaka Miura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174501 (2022)
https://doi.org/10.1063/5.0122015
Published: November 2022
View article titled, Role of mixing thermodynamic properties on the Soret effect
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Includes: Supplementary data
Journal Articles

Observation of a reentrant structural transition in an arsenic sulfide liquid

Bing Yuan, Bruce G. Aitken, Sabyasachi Sen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 114503 (2022)
https://doi.org/10.1063/5.0107799
Published: September 2022
View article titled, Observation of a reentrant structural transition in an arsenic sulfide liquid
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Includes: Supplementary data
Journal Articles

Comparison between longitudinal viscoelastic relaxation and sound dispersion of molecular liquids on the molecular scale

Tsuyoshi Yamaguchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 244505 (2022)
https://doi.org/10.1063/5.0098098
Published: June 2022
View article titled, Comparison between longitudinal viscoelastic relaxation and sound dispersion of molecular liquids on the molecular scale
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Includes: Supplementary data
Journal Articles

Rheology of supercooled P–Se glass-forming liquids: From networks to molecules and the emergence of power-law relaxation behavior

Bing Yuan, Bruce G. Aitken, Sabyasachi Sen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 224502 (2022)
https://doi.org/10.1063/5.0089659
Published: June 2022
View article titled, Rheology of supercooled P–Se glass-forming liquids: From networks to molecules and the emergence of power-law relaxation behavior
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