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Journal Articles

Coarse-grained polarizable soft solvent models, with applications in dissipative particle dynamics

Editor’s Pick
Silvia Chiacchiera, Patrick B. Warren, Andrew J. Masters, Michael A. Seaton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174115 (2024)
https://doi.org/10.1063/5.0226871
Published: November 2024
View article titled, Coarse-grained polarizable soft solvent models, with applications in dissipative particle dynamics
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Journal Articles

A comprehensive molecular dynamics simulation of plastic and liquid succinonitrile: Structural, dynamic, and dielectric properties

Manel Canales, Ioannis Skarmoutsos, Elvira Guardia
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174503 (2024)
https://doi.org/10.1063/5.0230695
Published: November 2024
View article titled, A comprehensive molecular dynamics simulation of plastic and liquid succinonitrile: Structural, dynamic, and dielectric properties
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Journal Articles

Effect of weak intermolecular interactions on the ionization of benzene derivatives dimers

Jesús Lucia-Tamudo, Rubén López-Sánchez, Juan J. Nogueira, Sergio Díaz-Tendero
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 164309 (2024)
https://doi.org/10.1063/5.0226339
Published: October 2024
View article titled, Effect of weak intermolecular interactions on the ionization of benzene derivatives dimers
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Journal Articles

Wigner kernels: Body-ordered equivariant machine learning without a basis

Filippo Bigi, Sergey N. Pozdnyakov, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044116 (2024)
https://doi.org/10.1063/5.0208746
Published: July 2024
View article titled, Wigner kernels: Body-ordered equivariant machine learning without a basis
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Journal Articles

Cavity-modified molecular dipole switching dynamics

Jared D. Weidman, Mohammadhossein (Shahriyar) Dadgar, Zachary J. Stewart, Benjamin G. Peyton, Inga S. Ulusoy, Angela K. Wilson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094111 (2024)
https://doi.org/10.1063/5.0188471
Published: March 2024
View article titled, Cavity-modified molecular dipole switching dynamics
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Journal Articles

Comprehensive quantum calculation of the first dielectric virial coefficient of water

Giovanni Garberoglio, Chiara Lissoni, Luca Spagnoli, Allan H. Harvey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024309 (2024)
https://doi.org/10.1063/5.0187774
Published: January 2024
View article titled, Comprehensive quantum calculation of the first dielectric virial coefficient of water
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Includes: Supplementary data
Journal Articles

Electric dipole flip in a quadrupolar molecule with broken symmetry upon excited state absorption

Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054302 (2023)
https://doi.org/10.1063/5.0161041
Published: August 2023
View article titled, Electric dipole flip in a quadrupolar molecule with broken symmetry upon excited state absorption
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Journal Articles

The effect of energy level degeneracy on symmetry-breaking charge transfer: Excited octupolar dyes

Nikolay B. Siplivy, Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164301 (2023)
https://doi.org/10.1063/5.0147328
Published: April 2023
View article titled, The effect of energy level degeneracy on symmetry-breaking charge transfer: Excited octupolar dyes
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Journal Articles

The effects of polarization on the rotational diffusion of ions in organic ionic plastic crystals

Seowoo Park, Hyungshick Park, Chung Bin Park, Bong June Sung
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 144501 (2022)
https://doi.org/10.1063/5.0102937
Published: October 2022
View article titled, The effects of polarization on the rotational diffusion of ions in organic ionic plastic crystals
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Journal Articles

Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning

Jiace Sun, Lixue Cheng, Thomas F. Miller, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 104109 (2022)
https://doi.org/10.1063/5.0101280
Published: September 2022
View article titled, Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning
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Includes: Supplementary data
Journal Articles

Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals

Editor’s Pick
Derek P. Metcalf, Andrew Smith, Zachary L. Glick, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084503 (2022)
https://doi.org/10.1063/5.0103644
Published: August 2022
View article titled, Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals
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Includes: Supplementary data
Journal Articles

Optimization of the double-laser-pulse scheme for enantioselective orientation of chiral molecules

Long Xu, Ilia Tutunnikov, Yehiam Prior, Ilya Sh. Averbukh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 034304 (2022)
https://doi.org/10.1063/5.0092114
Published: July 2022
View article titled, Optimization of the double-laser-pulse scheme for enantioselective orientation of chiral molecules
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Journal Articles

Electronic excitations through the prism of mean-field decomposition techniques

Janus J. Eriksen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 061101 (2022)
https://doi.org/10.1063/5.0082938
Published: February 2022
View article titled, Electronic excitations through the prism of mean-field decomposition techniques
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Includes: Supplementary data
Journal Articles

Two contributions to the dielectric response of polar liquids

Alexey A. Gavrilov, Elena Yu. Kramarenko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 116101 (2021)
https://doi.org/10.1063/5.0038440
Published: March 2021
View article titled, Two contributions to the dielectric response of polar liquids
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Includes: Supplementary data
Journal Articles

Combining wavefunction frozen-density embedding with one-dimensional periodicity

Karin Fink, Sebastian Höfener
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 104114 (2021)
https://doi.org/10.1063/5.0041501
Published: March 2021
View article titled, Combining wavefunction frozen-density embedding with one-dimensional periodicity
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Includes: Supplementary data
Journal Articles

Density-related properties from self-interaction corrected density functional theory calculations

Kushantha P. K. Withanage, Puskar Bhattarai, Juan E. Peralta, Rajendra R. Zope, Tunna Baruah, John P. Perdew, Koblar A. Jackson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 024102 (2021)
https://doi.org/10.1063/5.0034545
Published: January 2021
View article titled, Density-related properties from self-interaction corrected density functional theory calculations
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Includes: Supplementary data
Journal Articles

Dielectric constant of supercritical water in a large pressure–temperature range

Scilight
Rui Hou, Yuhui Quan, Ding Pan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 101103 (2020)
https://doi.org/10.1063/5.0020811
Published: September 2020
View article titled, Dielectric constant of supercritical water in a large pressure–temperature range
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Includes: Supplementary data
Journal Articles

Erratum: “Dissipative particle dynamics for systems with polar species: Interactions in dielectric media” [J. Chem. Phys. 152, 164101 (2020)]

Alexey A. Gavrilov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 069902 (2020)
https://doi.org/10.1063/5.0022924
Published: August 2020
View article titled, Erratum: “Dissipative particle dynamics for systems with polar species: Interactions in dielectric media” [J. Chem. Phys. 152, 164101 (2020)]
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Journal Articles

Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics

Xudong Yang, Chengwen Liu, Brandon D. Walker, Pengyu Ren
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 064103 (2020)
https://doi.org/10.1063/5.0016376
Published: August 2020
View article titled, Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics
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Includes: Supplementary data
Journal Articles

Comparing refractive index and density changes with decreasing film thickness in thin supported films across different polymers

Yixuan Han, Xinru Huang, Alan C. W. Rohrbach, Connie B. Roth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 044902 (2020)
https://doi.org/10.1063/5.0012423
Published: July 2020
View article titled, Comparing refractive index and density changes with decreasing film thickness in thin supported films across different polymers
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