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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

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
Journal Articles

First-principles redox energy estimates under the condition of satisfying the general form of Koopmans’ theorem: An atomistic study of aqueous iron

Javad Shirani, Sinan Abi Farraj, Shuaishuai Yuan, Kirk H. Bevan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184110 (2022)
https://doi.org/10.1063/5.0098476
Published: November 2022
View article titled, First-principles redox energy estimates under the condition of satisfying the general form of Koopmans’ theorem: An atomistic study of aqueous iron
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Includes: Supplementary data
Journal Articles

Polarizable MD and QM/MM investigation of acrylamide-based leads to target the main protease of SARS-CoV-2

Jorge Nochebuena, G. Andrés Cisneros
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 185101 (2022)
https://doi.org/10.1063/5.0123698
Published: November 2022
View article titled, Polarizable MD and QM/MM investigation of acrylamide-based leads to target the main protease of SARS-CoV-2
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Includes: Supplementary data
Journal Articles

A new framework for frequency-dependent polarizable force fields

YingXing Cheng, Toon Verstraelen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124106 (2022)
https://doi.org/10.1063/5.0115151
Published: September 2022
View article titled, A new framework for frequency-dependent polarizable force fields
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Includes: Supplementary data
Journal Articles

Melting points of water models: Current situation

S. Blazquez, C. Vega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 216101 (2022)
https://doi.org/10.1063/5.0093815
Published: June 2022
View article titled, Melting points of water models: Current situation
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Includes: Supplementary data
Journal Articles

How do external forces related to mass and charge affect the structures and dynamics of an ionic liquid?

Yongji Guan, Ryan Clark, Frederik Philippi, Xiaoping Zhang, Tom Welton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204312 (2022)
https://doi.org/10.1063/5.0091322
Published: May 2022
View article titled, How do external forces related to mass and charge affect the structures and dynamics of an ionic liquid?
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Includes: Supplementary data
Journal Articles

Multi-center decomposition of molecular densities: A mathematical perspective

Robert Benda, Eric Cancès, Virginie Ehrlacher, Benjamin Stamm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 164107 (2022)
https://doi.org/10.1063/5.0076630
Published: April 2022
View article titled, Multi-center decomposition of molecular densities: A mathematical perspective
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Includes: Supplementary data
Journal Articles

Stress tensor and constant pressure simulation for polarizable Gaussian multipole model

Haixin Wei, Piotr Cieplak, Yong Duan, Ray Luo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 114114 (2022)
https://doi.org/10.1063/5.0082548
Published: March 2022
View article titled, Stress tensor and constant pressure simulation for polarizable Gaussian multipole model
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Includes: Supplementary data
Journal Articles

Toward accurate ab initio modeling of siliceous zeolite structures

Michal Trachta, Miroslav Rubeš, Ota Bludský
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 094708 (2022)
https://doi.org/10.1063/5.0083191
Published: March 2022
View article titled, Toward accurate <em>ab initio</em> modeling of siliceous zeolite structures
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Includes: Supplementary data
Journal Articles

Phase diagram of the NaCl–water system from computer simulations

V. Bianco, M. M. Conde, C. P. Lamas, E. G. Noya, E. Sanz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 064505 (2022)
https://doi.org/10.1063/5.0083371
Published: February 2022
View article titled, Phase diagram of the NaCl–water system from computer simulations
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Journal Articles

Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term

Sehr Naseem-Khan, Jean-Philip Piquemal, G. Andrés Cisneros
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 194103 (2021)
https://doi.org/10.1063/5.0072380
Published: November 2021
View article titled, Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term
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Includes: Supplementary data
Journal Articles

Underscreening and hidden ion structures in large scale simulations of concentrated electrolytes

Emily Krucker-Velasquez, James W. Swan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 134903 (2021)
https://doi.org/10.1063/5.0061230
Published: October 2021
View article titled, Underscreening and hidden ion structures in large scale simulations of concentrated electrolytes
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Journal Articles

Hybrid polarizable simulations of a conventional hydrophobic polyelectrolyte. Toward a theoretical tool for green science innovation

Michel Masella, Alina Crudu, Fabien Léonforté
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 114903 (2021)
https://doi.org/10.1063/5.0056508
Published: September 2021
View article titled, Hybrid polarizable simulations of a conventional hydrophobic polyelectrolyte. Toward a theoretical tool for green science innovation
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Includes: Supplementary data
Journal Articles

Kinetic pathways of water exchange in the first hydration shell of magnesium: Influence of water model and ionic force field

Sebastian Falkner, Nadine Schwierz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 084503 (2021)
https://doi.org/10.1063/5.0060896
Published: August 2021
View article titled, Kinetic pathways of water exchange in the first hydration shell of magnesium: Influence of water model and ionic force field
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Includes: Supplementary data