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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

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

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

Open Access
D. Ochoa-Resendiz, J. M. Solano-Altamirano, J. Sandoval-Lira, Julio M. Hernández-Pérez
Journal: The Journal of Chemical Physics
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
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Journal Articles

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

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Felix Fiedler, Václav Vinš, Lan Nguyen Nhat, Andreas Jäger, Roland Span
Journal: The Journal of Chemical Physics
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
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Journal Articles

Phase transition of a chiral molecular model over the complete graph

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José Cerda-Hernández, Anna Sikov, Alberto Ramos, Rómulo Cruz-Simbrón
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244109 (2025)
https://doi.org/10.1063/5.0264221
Published: June 2025
View articletitled, Phase transition of a chiral molecular model over the complete graph
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Journal Articles

The chemical reaction critical point exponent

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James K. Baird, Jeffrey J. Weimer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244506 (2025)
https://doi.org/10.1063/5.0268329
Published: June 2025
View articletitled, The chemical reaction critical point exponent
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Journal Articles

Rotational investigation of volatile anesthetics: Conformational equilibrium, molecular structure, and complex hyperfine interactions of methoxyflurane

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Sven Herbers, Wenqin Li, Philipp Buschmann, Meng Li, Jens-Uwe Grabow, Alberto Lesarri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234304 (2025)
https://doi.org/10.1063/5.0267651
Published: June 2025
View articletitled, Rotational investigation of volatile anesthetics: Conformational equilibrium, molecular structure, and complex hyperfine interactions of methoxyflurane
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Journal Articles

From internal state variables to fluctuations in glass-forming materials: The linear dynamic heat capacity, expansivity, and compressibility

Open Access
Claudio Corbisieri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194503 (2025)
https://doi.org/10.1063/5.0259276
Published: May 2025
View articletitled, From internal state variables to fluctuations in glass-forming materials: The linear dynamic heat capacity, expansivity, and compressibility
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Journal Articles

Theoretical modeling of adsorption isotherms and isosteric heat of associating and non-associating fluids using the two-dimensional SAFT-VR Mie approach

Open Access
Andrea García-Hernández, Ana Yañez-Aulestia, Salomón Cordero-Sánchez, J. Marcos Esparza-Schulz, Ilich A. Ibarra, Alejandro Martínez-Borquez, Víctor M. Trejos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194711 (2025)
https://doi.org/10.1063/5.0263353
Published: May 2025
View articletitled, Theoretical modeling of adsorption isotherms and isosteric heat of associating and non-associating fluids using the two-dimensional SAFT-VR Mie approach
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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

Pressure-induced nitrogen-rich GeN20 with pentazolate units

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Lulu Liu, Shoutao Zhang, Dinghui Wang, Lei Zhang, Haijun Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194702 (2025)
https://doi.org/10.1063/5.0259624
Published: May 2025
View articletitled, Pressure-induced nitrogen-rich GeN20 with pentazolate units
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Journal Articles

Bimodality of local structural ordering in extremely confined hard disks

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A. Trokhymchuk, A. Huerta, T. Bryk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184504 (2025)
https://doi.org/10.1063/5.0249154
Published: May 2025
View articletitled, Bimodality of local structural ordering in extremely confined hard disks
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Journal Articles

Δ-model correction of foundation model based on the model’s own understanding

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Mads-Peter Verner Christiansen, Bjørk Hammer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184701 (2025)
https://doi.org/10.1063/5.0268264
Published: May 2025
View articletitled, Δ-model correction of foundation model based on the model’s own understanding
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Journal Articles

Nanoscale surface effects on heterogeneous vapor bubble nucleation

Open Access
P. Sullivan, D. Dockar, R. Pillai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184501 (2025)
https://doi.org/10.1063/5.0259208
Published: May 2025
View articletitled, Nanoscale surface effects on heterogeneous vapor bubble nucleation
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Journal Articles

Ab initio phase diagrams of binary alloys in the low solute concentration limit

Open Access
Shambhu Bhandari Sharma, Shailesh Mehta, Dario Alfè
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184502 (2025)
https://doi.org/10.1063/5.0264856
Published: May 2025
View articletitled, Ab initio phase diagrams of binary alloys in the low solute concentration limit
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Journal Articles

Activation of d orbitals under pressure and stability of alkali metal iodides

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Yanlei Geng, Jianfu Li, Zhaobin Zhang, Yang Lv, Yong Liu, Jianan Yuan, Jiani Lin, Xiaoli Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174707 (2025)
https://doi.org/10.1063/5.0256178
Published: May 2025
View articletitled, Activation of d orbitals under pressure and stability of alkali metal iodides
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Journal Articles

Thermodynamic insights into polyelectrolyte complexation: A theoretical framework

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Souradeep Ghosh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164904 (2025)
https://doi.org/10.1063/5.0250546
Published: April 2025
View articletitled, Thermodynamic insights into polyelectrolyte complexation: A theoretical framework
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Journal Articles

Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications

Open Access
M. Mendolicchio, V. Barone
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154114 (2025)
https://doi.org/10.1063/5.0252006
Published: April 2025
View articletitled, Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications
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Journal Articles

Heteroatom decorated C2N monolayer for gas-sensing application: Insight from first-principles

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Xugen Shi, Wei An, Yunyi Li, Yibo Wang, Enduo Dai, Mingming Liu, Ruixian Guo, Jinguo Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124712 (2025)
https://doi.org/10.1063/5.0258025
Published: March 2025
View articletitled, Heteroatom decorated C2N monolayer for gas-sensing application: Insight from first-principles
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