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Journal Articles

Bridging classical nucleation theory and molecular dynamics simulation for homogeneous ice nucleation

Min Lin, Zhewen Xiong, Haishan Cao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084504 (2024)
https://doi.org/10.1063/5.0216645
Published: August 2024
View article titled, Bridging classical nucleation theory and molecular dynamics simulation for homogeneous ice nucleation
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Journal Articles

Substantial breakdown of the hydrogen-bonding network, local density inhomogeneities and fluid-liquid structural transitions in supercritical octanol-1: A molecular dynamics investigation

Ioannis Skarmoutsos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044506 (2024)
https://doi.org/10.1063/5.0219417
Published: July 2024
View article titled, Substantial breakdown of the hydrogen-bonding network, local density inhomogeneities and fluid-liquid structural transitions in supercritical octanol-1: A molecular dynamics investigation
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Journal Articles

FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials

Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 042502 (2024)
https://doi.org/10.1063/5.0217688
Published: July 2024
View article titled, FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials
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Journal Articles

Broken symmetries in quasi-2D charged systems via negative dielectric confinement

Xuanzhao Gao, Zecheng Gan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 011102 (2024)
https://doi.org/10.1063/5.0214523
Published: July 2024
View article titled, Broken symmetries in quasi-2D charged systems via negative dielectric confinement
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Journal Articles

A polarizable valence electron density based force field for high-energy interactions between atoms and molecules

José Romero, Paulo Limão-Vieira, Thana Maihom, Kersti Hermansson, Michael Probst
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 235101 (2024)
https://doi.org/10.1063/5.0210949
Published: June 2024
View article titled, A polarizable valence electron density based force field for high-energy interactions between atoms and molecules
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Journal Articles

Orientational dynamics of the water layer adjacent to Au surface accelerated by polarization effect

Zhidong Zhai, Qun Chen, Yin Wang, Wei Ren, Pan Guo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234704 (2024)
https://doi.org/10.1063/5.0198777
Published: June 2024
View article titled, Orientational dynamics of the water layer adjacent to Au surface accelerated by polarization effect
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Journal Articles

Redox potentials in ionic liquids: Anomalous behavior?

Chloe A. Renfro, John H. Hymel, Jesse G. McDaniel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204505 (2024)
https://doi.org/10.1063/5.0211056
Published: May 2024
View article titled, Redox potentials in ionic liquids: Anomalous behavior?
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Journal Articles

Experimental and theoretical studies on the compatibility of DNTF and typical hydrocarbon polymer binders

Liang Zhang, Xiaoyan Ma, Xiaofeng Wang, Hai Nan, Jun Tao, Guotao Niu, Fan Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194903 (2024)
https://doi.org/10.1063/5.0205073
Published: May 2024
View article titled, Experimental and theoretical studies on the compatibility of DNTF and typical hydrocarbon polymer binders
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Journal Articles

Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations

Jorge Nochebuena, Shubin Liu, G. Andrés Cisneros
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 134301 (2024)
https://doi.org/10.1063/5.0203020
Published: April 2024
View article titled, Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations
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Includes: Supplementary data
Journal Articles

Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66

Hilliary O. Frank, Francesco Paesani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094703 (2024)
https://doi.org/10.1063/5.0189569
Published: March 2024
View article titled, Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66
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Includes: Supplementary data
Journal Articles

Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide

P. S. Krstic, S. Dwivedi, E. T. Ostrowski, S. Abe, A. Maan, A. C. T. van Duin, B. E. Koel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244703 (2023)
https://doi.org/10.1063/5.0177460
Published: December 2023
View article titled, Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide
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Includes: Supplementary data
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

Capturing the interactions in the BaSnF4 ionic conductor: Comparison between a machine-learning potential and a polarizable force field

Xiliang Lian, Mathieu Salanne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144705 (2023)
https://doi.org/10.1063/5.0169343
Published: October 2023
View article titled, Capturing the interactions in the BaSnF<sub>4</sub> ionic conductor: Comparison between a machine-learning potential and a polarizable force field
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Includes: Supplementary data
Journal Articles

The significance of fluctuating charges for molecular polarizability and dispersion coefficients

YingXing Cheng, Toon Verstraelen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094111 (2023)
https://doi.org/10.1063/5.0163842
Published: September 2023
View article titled, The significance of fluctuating charges for molecular polarizability and dispersion coefficients
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Includes: Supplementary data
Journal Articles

The influence of counterion structure identity on conductivity, dynamical correlations, and ion transport mechanisms in polymerized ionic liquids

Zidan Zhang, Ram Krishna, Everett S. Zofchak, Nico Marioni, Harnoor S. Sachar, Venkat Ganesan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084902 (2023)
https://doi.org/10.1063/5.0159298
Published: August 2023
View article titled, The influence of counterion structure identity on conductivity, dynamical correlations, and ion transport mechanisms in polymerized ionic liquids
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Includes: Supplementary data
Journal Articles

A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model

Rae A. Corrigan, Andrew C. Thiel, Jack R. Lynn, Thomas L. Casavant, Pengyu Ren, Jay W. Ponder, Michael J. Schnieders
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054102 (2023)
https://doi.org/10.1063/5.0158914
Published: August 2023
View article titled, A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model
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Includes: Supplementary data
Journal Articles

High-pressure-induced electronic and structural transition of superatoms

Rui Wang, Zhonghua Liu, Famin Yu, Jiarui Li, Zhigang Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244702 (2023)
https://doi.org/10.1063/5.0152485
Published: June 2023
View article titled, High-pressure-induced electronic and structural transition of superatoms
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Includes: Supplementary data
Journal Articles

Nanoscale structure of a hybrid aqueous–nonaqueous electrolyte

Marie-Louise Saboungi, Oleg Borodin, David L. Price, Bela Farago, Miguel A. González, Shinji Kohara, Lucile Mangin-Thro, Andrew Wildes, Osamu Yamamuro
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124502 (2023)
https://doi.org/10.1063/5.0138382
Published: March 2023
View article titled, Nanoscale structure of a hybrid aqueous–nonaqueous electrolyte
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Includes: Supplementary data
Journal Articles

Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with water

Iana V. Solovyova, Shizhong Yang, Oleg N. Starovoytov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084505 (2023)
https://doi.org/10.1063/5.0134465
Published: February 2023
View article titled, Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with water
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Includes: Supplementary data
Journal Articles

State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects

Editor’s Pick
Chenchen Song
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 014101 (2023)
https://doi.org/10.1063/5.0131689
Published: January 2023
View article titled, State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects
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Includes: Supplementary data