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Journal Articles

A new interaction potential for Cl−, Li+, Na+, and Ca+2 in methanol solutions using the scaled charges concept

D. González-Salgado, C. Vega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074502 (2025)
https://doi.org/10.1063/5.0246314
Published: February 2025
View article titled, A new interaction potential for Cl<sup>−</sup>, Li<sup>+</sup>, Na<sup>+</sup>, and Ca<sup>+2</sup> in methanol solutions using the scaled charges concept
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Journal Articles

The importance of sampling the dynamical modes: Reevaluating benchmarks for invariant and equivariant features of machine learning potentials for simulation of free energy landscapes

Gustavo Perez-Lemus, Yinan Xu, Yezhi Jin, Pablo Zubieta Rico, Juan de Pablo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244703 (2024)
https://doi.org/10.1063/5.0237399
Published: December 2024
View article titled, The importance of sampling the dynamical modes: Reevaluating benchmarks for invariant and equivariant features of machine learning potentials for simulation of free energy landscapes
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Journal Articles

Molecular dynamics simulations of uranyl and plutonyl cations in a task-specific ionic liquid

Katie A. Maerzke, George S. Goff, Wolfgang H. Runde, William F. Schneider, Edward J. Maginn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154505 (2024)
https://doi.org/10.1063/5.0230073
Published: October 2024
View article titled, Molecular dynamics simulations of uranyl and plutonyl cations in a task-specific ionic liquid
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Journal Articles

Machine learning force field for thermal oxidation of silicon

Lukas Cvitkovich, Franz Fehringer, Christoph Wilhelmer, Diego Milardovich, Dominic Waldhör, Tibor Grasser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144706 (2024)
https://doi.org/10.1063/5.0220091
Published: October 2024
View article titled, Machine learning force field for thermal oxidation of silicon
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Journal Articles

Molecular dynamics simulation for phase transition of CsPbI3 perovskite with the Buckingham potential

Chuan-Xin Cui, Jin-Wu Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104501 (2024)
https://doi.org/10.1063/5.0221731
Published: September 2024
View article titled, Molecular dynamics simulation for phase transition of CsPbI<sub>3</sub> perovskite with the Buckingham potential
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Journal Articles

Influence of molecular parameters on the representativeness of interfacial properties of simple fluids

B. Nicolás-Apolinar, B. Ibarra-Tandi, J. López-Lemus, D. P. Luis-Jiménez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054711 (2024)
https://doi.org/10.1063/5.0210919
Published: August 2024
View article titled, Influence of molecular parameters on the representativeness of interfacial properties of simple fluids
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Journal Articles

The performance of OPC and OPC3 water models in predictions of 2D structures under nanoconfinement

Laiyang Wei, Xiaojiao Li, Qi Bai, Jing Kang, Jueying Song, Shuang Zhu, Lin Shen, Huan Wang, Chongqin Zhu, Weihai Fang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164504 (2024)
https://doi.org/10.1063/5.0202518
Published: April 2024
View article titled, The performance of OPC and OPC3 water models in predictions of 2D structures under nanoconfinement
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Includes: Supplementary data
Journal Articles

Global machine learning potentials for molecular crystals

Ivan Žugec, R. Matthias Geilhufe, Ivor Lončarić
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154106 (2024)
https://doi.org/10.1063/5.0196232
Published: April 2024
View article titled, Global machine learning potentials for molecular crystals
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Journal Articles

Toward transferable empirical valence bonds: Making classical force fields reactive

Alice E. A. Allen, Gábor Csányi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124108 (2024)
https://doi.org/10.1063/5.0196952
Published: March 2024
View article titled, Toward transferable empirical valence bonds: Making classical force fields reactive
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Journal Articles

Erratum: “Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields” [J. Chem. Phys. 158, 194107 (2023)]

Cecilia M. S. Alvares, Guillaume Maurin, Rocio Semino
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 069901 (2024)
https://doi.org/10.1063/5.0199319
Published: February 2024
View article titled, Erratum: “Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields” [J. Chem. Phys. 158, 194107 (2023)]
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Journal Articles

How close are the classical two-body potentials to ab initio calculations? Insights from linear machine learning based force matching

Zheng Yu, Ajay Annamareddy, Dane Morgan, Bu Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054501 (2024)
https://doi.org/10.1063/5.0175756
Published: February 2024
View article titled, How close are the classical two-body potentials to <em>ab initio</em> calculations? Insights from linear machine learning based force matching
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Includes: Supplementary data
Journal Articles

Assessing OPLS-based force fields for investigating the characteristics of imidazolium-based dicationic ionic liquids: A comparative study with AIMD simulations and experimental findings

Zahra Ostadsharif Memar, Majid Moosavi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244504 (2023)
https://doi.org/10.1063/5.0180900
Published: December 2023
View article titled, Assessing OPLS-based force fields for investigating the characteristics of imidazolium-based dicationic ionic liquids: A comparative study with AIMD simulations and experimental findings
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Journal Articles

Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability

Jaehyeok Jin, Jisung Hwang, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184105 (2023)
https://doi.org/10.1063/5.0160567
Published: November 2023
View article titled, Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability
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Includes: Supplementary data
Journal Articles

Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns

Peng Geng, Sergey Zybin, Saber Naserifar, William A. Goddard, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164104 (2023)
https://doi.org/10.1063/5.0174188
Published: October 2023
View article titled, Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns
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Journal Articles

Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer

Manuela Maurer, Themis Lazaridis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134506 (2023)
https://doi.org/10.1063/5.0166596
Published: October 2023
View article titled, Comparison of classical and <em>ab initio</em> simulations of hydronium and aqueous proton transfer
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Includes: Supplementary data
Journal Articles

A machine learning potential for simulating infrared spectra of nanosilicate clusters

Zeyuan Tang, Stefan T. Bromley, Bjørk Hammer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224108 (2023)
https://doi.org/10.1063/5.0150379
Published: June 2023
View article titled, A machine learning potential for simulating infrared spectra of nanosilicate clusters
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Includes: Supplementary data
Journal Articles

Constant chemical potential–quantum mechanical–molecular dynamics simulations of the graphene–electrolyte double layer

Nicodemo Di Pasquale, Aaron R. Finney, Joshua D. Elliott, Paola Carbone, Matteo Salvalaglio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134714 (2023)
https://doi.org/10.1063/5.0138267
Published: April 2023
View article titled, Constant chemical potential–quantum mechanical–molecular dynamics simulations of the graphene–electrolyte double layer
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Includes: Supplementary data
Journal Articles

Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics

Gema Raposo-Hernández, Enrique Sánchez Marcos, Rafael R. Pappalardo, José M. Martínez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064110 (2023)
https://doi.org/10.1063/5.0135944
Published: February 2023
View article titled, Shedding light on the metal-phthalocyanine EXAFS spectra through classical and <em>ab initio</em> molecular dynamics
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Includes: Supplementary data
Journal Articles

Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning

Stefan Heinen, Guido Falk von Rudorff, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 221102 (2022)
https://doi.org/10.1063/5.0112856
Published: December 2022
View article titled, Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning
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Journal Articles

Amino acid deprotonation rates from classical force fields

Themis Lazaridis, Aliasghar Sepehri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 085101 (2022)
https://doi.org/10.1063/5.0101960
Published: August 2022
View article titled, Amino acid deprotonation rates from classical force fields
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