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Journal Articles

How Laplace pressure reshapes local structure: Voronoi analysis of water and argon droplets

Pal Jedlovszky, Marcello Sega

J. Chem. Phys. 163, 024709 (2025)

https://doi.org/10.1063/5.0275651

Published: July 2025

View articletitled, How Laplace pressure reshapes local structure: Voronoi analysis of water and argon droplets

Journal Articles

Modeling thermal effects in Heisenberg dimers initiated by fast magnetic field switching off

Andrew Palii, Valeria Belonovich, Sergei Aldoshin, Boris Tsukerblat

J. Chem. Phys. 163, 024130 (2025)

https://doi.org/10.1063/5.0280656

Published: July 2025

View articletitled, Modeling thermal effects in Heisenberg dimers initiated by fast magnetic field switching off

Journal Articles

Quantum dynamics in multistate harmonic models using tensor-train thermofield dynamics and semiclassical mapping dynamics

Hao Zeng, Xiang Sun

J. Chem. Phys. 163, 024131 (2025)

https://doi.org/10.1063/5.0276946

Published: July 2025

View articletitled, Quantum dynamics in multistate harmonic models using tensor-train thermofield dynamics and semiclassical mapping dynamics

Journal Articles

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

Sandip Mandal, Khadka B. Chhetri, Yun Hee Jang, Yves Lansac, Prabal K. Maiti

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

Journal Articles

OLi₄H₃⁻: A planar tetracoordinate oxygen cluster with dynamic structural fluxionality

Bo Jin, Miao Yan, Lin-Yan Feng, Ying-Jin Wang, Yan-Bo Wu

J. Chem. Phys. 163, 024317 (2025)

https://doi.org/10.1063/5.0278854

Published: July 2025

View articletitled, OLi4H3−: A planar tetracoordinate oxygen cluster with dynamic structural fluxionality

Journal Articles

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

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

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

Journal Articles

Characteristic curves of water: A force field assessment

Tristan Weik, Dennis Alt, Simon Stephan

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

Journal Articles

Exact anisotropic properties of hard spheres in narrow cylindrical confinement

Ana M. Montero, Andrés Santos

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

Journal Articles

A writing protocol with ambiguity resilience in nanoscale systems

J. Ricardo Arias-Gonzalez

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

Journal Articles

Specialized modification to the G4 composite method for computing formation enthalpies of nitrophenyl and nitrogen-heterocycle organic compounds

D. Ochoa-Resendiz, J. M. Solano-Altamirano, J. Sandoval-Lira, Julio M. Hernández-Pérez

J. Chem. Phys. 163, 024121 (2025)

https://doi.org/10.1063/5.0264222

Published: July 2025

View articletitled, Specialized modification to the G4 composite method for computing formation enthalpies of nitrophenyl and nitrogen-heterocycle organic compounds

Journal Articles

Anomalous thermoresponsive phase behavior in a minimal lattice model mimicking proteins

Siddhartha Roy, Mantu Santra, Rakesh S. Singh

J. Chem. Phys. 163, 024905 (2025)

https://doi.org/10.1063/5.0275549

Published: July 2025

View articletitled, Anomalous thermoresponsive phase behavior in a minimal lattice model mimicking proteins

Journal Articles

Molecularly informed field-theoretic models of confined fluids

Charles Li, Kris T. Delaney, M. Scott Shell, Glenn H. Fredrickson

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

Journal Articles

Polarization of ethanol under thermal fields

Guansen Zhao, Yaxuan Xiao, Angad Deshmukh, Aidan Chapman, Fernando Bresme

J. Chem. Phys. 163, 024501 (2025)

https://doi.org/10.1063/5.0279464

Published: July 2025

View articletitled, Polarization of ethanol under thermal fields

Journal Articles

Direct three-body atom recombination: Halogen atoms

Rian Koots, Grace Ding, Jesús Pérez-Ríos

J. Chem. Phys. 163, 024307 (2025)

https://doi.org/10.1063/5.0275410

Published: July 2025

View articletitled, Direct three-body atom recombination: Halogen atoms

Journal Articles

Transport properties of nanoconfined fluids: A review

Haoxuan Li, Yuntao Du, Xinyi Ma, Runfeng Zhou, Zhixiang Zhao, Chengzhen Sun

J. Chem. Phys. 163, 011001 (2025)

https://doi.org/10.1063/5.0264050

Published: July 2025

View articletitled, Transport properties of nanoconfined fluids: A review

Journal Articles

Extension of a hydrate model for structure H applied to multiparameter equations of state

Felix Fiedler, Václav Vinš, Lan Nguyen Nhat, Andreas Jäger, Roland Span

J. Chem. Phys. 163, 014506 (2025)

https://doi.org/10.1063/5.0266340

Published: July 2025

View articletitled, Extension of a hydrate model for structure H applied to multiparameter equations of state

Journal Articles

Toward an accurate equation of state for hard polyhedron fluids

J. Škvára, I. Nezbeda

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

Journal Articles

Supercooling behaviors of normal alkanes in the homologous series C₆H₁₄ to C₁₁H₂₄ under Titan conditions

Zhijian Gao, Chuanxin Yan, Huiyuan Guo, Jialiang Jiang, Haiwa Zhang, Guozhao Zhang, Qinglin Wang, Yinwei Li, Cailong Liu

J. Chem. Phys. 163, 014505 (2025)

https://doi.org/10.1063/5.0268190

Published: July 2025

View articletitled, Supercooling behaviors of normal alkanes in the homologous series C6H14 to C11H24 under Titan conditions

Journal Articles

Accelerating the exploration of material space for hydride double perovskite superconductors under ambient pressure through machine learning

Jiajun Jiang, Yamin Xue, Zehui Xiong, Shunwei Yao, Zebang Cheng, Wenjing Hu, Duoduo Zhang, Guoliang Zhang, Renjie Zhu, Liliang Zha, Ziqiu Wang, Lin Peng, Tingting Shi, Yufeng Zhang, Jing Chen, Xiaolin Liu, Jia Lin

J. Chem. Phys. 163, 014705 (2025)

https://doi.org/10.1063/5.0268667

Published: July 2025

View articletitled, Accelerating the exploration of material space for hydride double perovskite superconductors under ambient pressure through machine learning

Journal Articles

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

Monika Narayan Angwani, Kaustubh Rane

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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How Laplace pressure reshapes local structure: Voronoi analysis of water and argon droplets

Modeling thermal effects in Heisenberg dimers initiated by fast magnetic field switching off

Quantum dynamics in multistate harmonic models using tensor-train thermofield dynamics and semiclassical mapping dynamics

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

OLi₄H₃⁻: A planar tetracoordinate oxygen cluster with dynamic structural fluxionality

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

Characteristic curves of water: A force field assessment

Exact anisotropic properties of hard spheres in narrow cylindrical confinement

A writing protocol with ambiguity resilience in nanoscale systems

Specialized modification to the G4 composite method for computing formation enthalpies of nitrophenyl and nitrogen-heterocycle organic compounds

Anomalous thermoresponsive phase behavior in a minimal lattice model mimicking proteins

Molecularly informed field-theoretic models of confined fluids

Polarization of ethanol under thermal fields

Direct three-body atom recombination: Halogen atoms

Transport properties of nanoconfined fluids: A review

Extension of a hydrate model for structure H applied to multiparameter equations of state

Toward an accurate equation of state for hard polyhedron fluids

Supercooling behaviors of normal alkanes in the homologous series C₆H₁₄ to C₁₁H₂₄ under Titan conditions

Accelerating the exploration of material space for hydride double perovskite superconductors under ambient pressure through machine learning

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

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