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Journal Articles

AT vs GC binding of protamine-template: A microscopic understanding through molecular dynamics and binding free energies

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Sandip Mandal, Khadka B. Chhetri, Yun Hee Jang, Yves Lansac, Prabal K. Maiti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024115 (2025)
https://doi.org/10.1063/5.0272245
Published: July 2025
View articletitled, AT vs GC binding of protamine-template: A microscopic understanding through molecular dynamics and binding free energies
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Journal Articles

Characteristic curves of water: A force field assessment

Open Access
Tristan Weik, Dennis Alt, Simon Stephan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024117 (2025)
https://doi.org/10.1063/5.0280979
Published: July 2025
View articletitled, Characteristic curves of water: A force field assessment
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Journal Articles

Exact anisotropic properties of hard spheres in narrow cylindrical confinement

Open Access
Ana M. Montero, Andrés Santos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024506 (2025)
https://doi.org/10.1063/5.0273930
Published: July 2025
View articletitled, Exact anisotropic properties of hard spheres in narrow cylindrical confinement
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Journal Articles

Distinguishable-particle glassy crystal: The simplest molecular model of glass

Open Access
Leo S. I. Lam, Gautham Gopinath, Zichen Zhao, Shuling Wang, Chun-Shing Lee, Hai-Yao Deng, Feng Wang, Yilong Han, Cho-Tung Yip, Chi-Hang Lam
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024505 (2025)
https://doi.org/10.1063/5.0278498
Published: July 2025
View articletitled, Distinguishable-particle glassy crystal: The simplest molecular model of glass
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Journal Articles

A writing protocol with ambiguity resilience in nanoscale systems

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J. Ricardo Arias-Gonzalez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024123 (2025)
https://doi.org/10.1063/5.0261430
Published: July 2025
View articletitled, A writing protocol with ambiguity resilience in nanoscale systems
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Journal Articles

Molecularly informed field-theoretic models of confined fluids

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Charles Li, Kris T. Delaney, M. Scott Shell, Glenn H. Fredrickson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024109 (2025)
https://doi.org/10.1063/5.0269537
Published: July 2025
View articletitled, Molecularly informed field-theoretic models of confined fluids
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Journal Articles

Polarization of ethanol under thermal fields

Open Access
Guansen Zhao, Yaxuan Xiao, Angad Deshmukh, Aidan Chapman, Fernando Bresme
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024501 (2025)
https://doi.org/10.1063/5.0279464
Published: July 2025
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Journal Articles

Toward an accurate equation of state for hard polyhedron fluids

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J. Škvára, I. Nezbeda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014504 (2025)
https://doi.org/10.1063/5.0264106
Published: July 2025
View articletitled, Toward an accurate equation of state for hard polyhedron fluids
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Journal Articles

Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries

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Monika Narayan Angwani, Kaustubh Rane
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014104 (2025)
https://doi.org/10.1063/5.0271346
Published: July 2025
View articletitled, Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries
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Journal Articles

Specific heat anomalies and local symmetry breaking in (anti-)fluorite materials: A machine learning molecular dynamics study

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Keita Kobayashi, Hiroki Nakamura, Masahiko Okumura, Mitsuhiro Itakura, Masahiko Machida
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244508 (2025)
https://doi.org/10.1063/5.0262059
Published: June 2025
View articletitled, Specific heat anomalies and local symmetry breaking in (anti-)fluorite materials: A machine learning molecular dynamics study
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Journal Articles

Particle dynamics in biconical cavities: First-passage, direct-transit, and looping time distributions

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Alexander M. Berezhkovskii, Leonardo Dagdug, Sergey M. Bezrukov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244117 (2025)
https://doi.org/10.1063/5.0274941
Published: June 2025
View articletitled, Particle dynamics in biconical cavities: First-passage, direct-transit, and looping time distributions
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Journal Articles

A Gaussian kernel Monte Carlo resampling method to construct smooth free energy surface from discrete simulation data

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Xubin Li, Tianming Qu, Lianqing Zheng, Wei Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234101 (2025)
https://doi.org/10.1063/5.0273521
Published: June 2025
View articletitled, A Gaussian kernel Monte Carlo resampling method to construct smooth free energy surface from discrete simulation data
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Journal Articles

Osmolyte effects on water diffusion: Urea induces changes in the entropic barrier, TMAO in the energetic barrier

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Anjali Radhakrishnan, Ashley K. Borkowski, Khanh V. Le, Alan M. Allgeier, Sarah A. Neuenswander, Justin T. Douglas, Ward H. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 231101 (2025)
https://doi.org/10.1063/5.0276209
Published: June 2025
View articletitled, Osmolyte effects on water diffusion: Urea induces changes in the entropic barrier, TMAO in the energetic barrier
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Journal Articles

Erratum: “Quantum corrections to the kinetic energy and the ab initio-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen” [J. Chem. Phys. 162, 124502 (2025)]

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Ulrich K. Deiters, Richard J. Sadus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 219901 (2025)
https://doi.org/10.1063/5.0279502
Published: June 2025
View articletitled, Erratum: “Quantum corrections to the kinetic energy and the ab initio-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen” [J. Chem. Phys. 162, 124502 (2025)]
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Journal Articles

Static and dynamic theory of polarization under internal and directing electric fields: Fixed-charge and fixed-potential conditions

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Akira Onuki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214105 (2025)
https://doi.org/10.1063/5.0263487
Published: June 2025
View articletitled, Static and dynamic theory of polarization under internal and directing electric fields: Fixed-charge and fixed-potential conditions
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Journal Articles

From all-atom to rigid monomer treatment of molecular clusters

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João V. M. Pimentel, Vladimir A. Mandelshtam
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214101 (2025)
https://doi.org/10.1063/5.0273835
Published: June 2025
View articletitled, From all-atom to rigid monomer treatment of molecular clusters
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Journal Articles

Uniaxial ordering by self-assembly of isotropic octahedral junctions

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Kazuya Saito
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214701 (2025)
https://doi.org/10.1063/5.0269620
Published: June 2025
View articletitled, Uniaxial ordering by self-assembly of isotropic octahedral junctions
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Journal Articles

Role of quantum corrections to the kinetic energy and three-body interactions on the thermodynamic properties of neon

Open Access
Ulrich K. Deiters, Richard J. Sadus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204501 (2025)
https://doi.org/10.1063/5.0272013
Published: May 2025
View articletitled, Role of quantum corrections to the kinetic energy and three-body interactions on the thermodynamic properties of neon
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Journal Articles

Theoretical investigation on the conformation of polymer brushes in mixtures of binary solvents

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Xiangyu Li, Yajing Wang, Pengfei Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194903 (2025)
https://doi.org/10.1063/5.0268339
Published: May 2025
View articletitled, Theoretical investigation on the conformation of polymer brushes in mixtures of binary solvents
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Journal Articles

Maximum entropy inference of reaction–diffusion models

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Olga Movilla Miangolarra, Asmaa Eldesoukey, Ander Movilla Miangolarra, Tryphon T. Georgiou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194104 (2025)
https://doi.org/10.1063/5.0256659
Published: May 2025
View articletitled, Maximum entropy inference of reaction–diffusion models
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