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Journal Articles

Structural effects of the insertion of large rings in two-dimensional networks

Oliver Whitaker, David Ormrod Morley, Mark Wilson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114507 (2025)
https://doi.org/10.1063/5.0252548
Published: March 2025
View article titled, Structural effects of the insertion of large rings in two-dimensional networks
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Journal Articles

Multiple and transforming vibrational identities of atoms in amorphous solids

J. Duan, G. Ding, S. L. Cai, L. H. Dai, E. Ma, M. Q. Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044502 (2025)
https://doi.org/10.1063/5.0250753
Published: January 2025
View article titled, Multiple and transforming vibrational identities of atoms in amorphous solids
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Journal Articles

Understanding crystallization and amorphization in liquid Ti cooled at different rates: A molecular dynamics simulation study

Manash Protim Hazarika, Puja Bordoloi, Ajay Tripathi, Somendra Nath Chakraborty
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234503 (2024)
https://doi.org/10.1063/5.0241054
Published: December 2024
View article titled, Understanding crystallization and amorphization in liquid Ti cooled at different rates: A molecular dynamics simulation study
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Journal Articles

Interpolating the radial distribution function in a two-dimensional fluid across a wide temperature range

Nikita P. Kryuchkov, Artur D. Nasyrov, Ilya R. Denisenko, Stanislav O. Yurchenko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094505 (2024)
https://doi.org/10.1063/5.0213689
Published: September 2024
View article titled, Interpolating the radial distribution function in a two-dimensional fluid across a wide temperature range
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Journal Articles

MMC: A Monte Carlo laboratory

Mihaly Mezei
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 046102 (2024)
https://doi.org/10.1063/5.0220121
Published: July 2024
View article titled, MMC: A Monte Carlo laboratory
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Journal Articles

Nuclear quantum effects on the vibrational dynamics of the water–air interface

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Deepak Ojha, Andrés Henao, Frederik Zysk, Thomas D. Kühne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204114 (2024)
https://doi.org/10.1063/5.0204071
Published: May 2024
View article titled, Nuclear quantum effects on the vibrational dynamics of the water–air interface
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Journal Articles

Simple and efficient methods for local structural analysis in polydisperse hard disk systems

Daigo Mugita, Kazuyoshi Souno, Hiroaki Koyama, Taisei Nakamura, Masaharu Isobe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174104 (2024)
https://doi.org/10.1063/5.0194873
Published: May 2024
View article titled, Simple and efficient methods for local structural analysis in polydisperse hard disk systems
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Journal Articles

Ordered ground state configurations of the asymmetric Wigner bilayer system—Revisited with unsupervised learning

Benedikt Hartl, Marek Mihalkovič, Ladislav Šamaj, Martial Mazars, Emmanuel Trizac, Gerhard Kahl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204112 (2023)
https://doi.org/10.1063/5.0166822
Published: November 2023
View article titled, Ordered ground state configurations of the asymmetric Wigner bilayer system—Revisited with unsupervised learning
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Includes: Supplementary data
Journal Articles

Influence of friction on the packing efficiency and short-to-intermediate range structure of hard-sphere systems

Jiajun Tang, Xiaohui Wen, Zhen Zhang, Deyin Wang, Xinbiao Huang, Yujie Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194901 (2023)
https://doi.org/10.1063/5.0175513
Published: November 2023
View article titled, Influence of friction on the packing efficiency and short-to-intermediate range structure of hard-sphere systems
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Includes: Supplementary data
Journal Articles

Optothermal crystallization of hard spheres in an effective bidimensional geometry

Vincenzo Ruzzi, Jacopo Baglioni, Roberto Piazza
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154904 (2023)
https://doi.org/10.1063/5.0169221
Published: October 2023
View article titled, Optothermal crystallization of hard spheres in an effective bidimensional geometry
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Includes: Supplementary data
Journal Articles

Disordering two-dimensional magnet-particle configurations using bidispersity

K. Tsuchikusa, K. Yamamoto, M. Katsura, C. T. de Paula, J. A. C. Modesto, S. Dorbolo, F. Pacheco-Vázquez, Y. D. Sobral, H. Katsuragi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214501 (2023)
https://doi.org/10.1063/5.0149803
Published: June 2023
View article titled, Disordering two-dimensional magnet-particle configurations using bidispersity
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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

Assessing transition rates as functions of environmental variables

Luca Donati, Marcus Weber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 224103 (2022)
https://doi.org/10.1063/5.0109555
Published: December 2022
View article titled, Assessing transition rates as functions of environmental variables
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Journal Articles

Structural evolution in Au- and Pd-based metallic glass forming liquids and the case for improved molecular dynamics force fields

F. Z. Chen, K. Ruhland, C. Umland, S. M. Bertrand, A. J. Vogt, K. F. Kelton, N. A. Mauro
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194501 (2022)
https://doi.org/10.1063/5.0123907
Published: November 2022
View article titled, Structural evolution in Au- and Pd-based metallic glass forming liquids and the case for improved molecular dynamics force fields
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Includes: Supplementary data
Journal Articles

The effect of uncertainty on building blocks in molecules

Anthony Scemama, Andreas Savin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 234302 (2022)
https://doi.org/10.1063/5.0091681
Published: June 2022
View article titled, The effect of uncertainty on building blocks in molecules
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Journal Articles

A density functional theory based tight-binding study on the water effect on nanostructuring of choline chloride + ethylene glycol deep eutectic solvent

Sara Rozas, Mert Atilhan, Santiago Aparicio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204506 (2022)
https://doi.org/10.1063/5.0091665
Published: May 2022
View article titled, A density functional theory based tight-binding study on the water effect on nanostructuring of choline chloride + ethylene glycol deep eutectic solvent
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Journal Articles

The role of attraction in the phase diagrams and melting scenarios of generalized 2D Lennard-Jones systems

Elena N. Tsiok, Yuri D. Fomin, Eugene A. Gaiduk, Elena E. Tareyeva, Valentin N. Ryzhov, Pavel A. Libet, Nikita A. Dmitryuk, Nikita P. Kryuchkov, Stanislav O. Yurchenko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 114703 (2022)
https://doi.org/10.1063/5.0075479
Published: March 2022
View article titled, The role of attraction in the phase diagrams and melting scenarios of generalized 2D Lennard-Jones systems
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Journal Articles

A local orientational order parameter for systems of interacting particles

Editor’s Pick
John Çamkıran, Fabian Parsch, Glenn D. Hibbard
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 091101 (2022)
https://doi.org/10.1063/5.0079985
Published: March 2022
View article titled, A local orientational order parameter for systems of interacting particles
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Journal Articles

Correlation between plastic rearrangements and local structure in a cyclically driven glass

Saheli Mitra, Susana Marín-Aguilar, Srikanth Sastry, Frank Smallenburg, Giuseppe Foffi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 074503 (2022)
https://doi.org/10.1063/5.0077851
Published: February 2022
View article titled, Correlation between plastic rearrangements and local structure in a cyclically driven glass
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Journal Articles

How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation

Sarwar Hussain, Amir Haji-Akbari
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 054503 (2022)
https://doi.org/10.1063/5.0079702
Published: February 2022
View article titled, How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation
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Includes: Supplementary data