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Journal Articles

Continuous medium approach to approximate the high concentrated aqueous electrolyte with different types of electrochemical structure

Marion Maffre, Xuanze Wang, Jie Deng, Siraprapha Deebansok, Yachao Zhu, Frédéric Favier, Daniel Bélanger, Olivier Fontaine
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104708 (2023)
https://doi.org/10.1063/5.0167465
Published: September 2023
View article titled, Continuous medium approach to approximate the high concentrated aqueous electrolyte with different types of electrochemical structure
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Includes: Supplementary data
Journal Articles

A thermodynamic relationship between the chemical equilibrium constant and the dielectric properties of the reaction medium: Solvent mixtures and universal solvents

Marco Franco-Pérez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224116 (2023)
https://doi.org/10.1063/5.0149586
Published: June 2023
View article titled, A thermodynamic relationship between the chemical equilibrium constant and the dielectric properties of the reaction medium: Solvent mixtures and universal solvents
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Journal Articles

Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water

Lana J. Farren, Najib Sharifi, Stuart M. Clarke, Radomir I. Slavchov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214503 (2023)
https://doi.org/10.1063/5.0137052
Published: June 2023
View article titled, Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water
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Includes: Supplementary data
Journal Articles

A Gaussian field approach to the planar electric double layer structures in electrolyte solutions

Tiejun Xiao, Xueyu Song
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174104 (2023)
https://doi.org/10.1063/5.0138568
Published: May 2023
View article titled, A Gaussian field approach to the planar electric double layer structures in electrolyte solutions
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Journal Articles

Nature of the physicochemical process in water photolysis uncovered by a computer simulation

Takeshi Kai, Tomohiro Toigawa, Masatoshi Ukai, Kentaro Fujii, Ritsuko Watanabe, Akinari Yokoya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164103 (2023)
https://doi.org/10.1063/5.0149333
Published: April 2023
View article titled, Nature of the physicochemical process in water photolysis uncovered by a computer simulation
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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

Effects of electrostatic coupling and surface polarization on polyelectrolyte brush structure

Igor M. Telles, Muhammad Arfan, Alexandre P. dos Santos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144902 (2023)
https://doi.org/10.1063/5.0147056
Published: April 2023
View article titled, Effects of electrostatic coupling and surface polarization on polyelectrolyte brush structure
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Journal Articles

Simulating dielectric spectra: A demonstration of the direct electric field method and a new model for the nonlinear dielectric response

Michael Woodcox, Avik Mahata, Aaron Hagerstrom, Angela Stelson, Chris Muzny, Ravishankar Sundararaman, Kathleen Schwarz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124122 (2023)
https://doi.org/10.1063/5.0143425
Published: March 2023
View article titled, Simulating dielectric spectra: A demonstration of the direct electric field method and a new model for the nonlinear dielectric response
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Includes: Supplementary data
Journal Articles

Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes

Ravishankar Sundararaman, Kathleen Schwarz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 121102 (2023)
https://doi.org/10.1063/5.0143307
Published: March 2023
View article titled, Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes
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Includes: Supplementary data
Journal Articles

Collision-induced three-body polarizability of helium

J. Lang, M. Przybytek, M. Lesiuk, B. Jeziorski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114303 (2023)
https://doi.org/10.1063/5.0137879
Published: March 2023
View article titled, Collision-induced three-body polarizability of helium
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Includes: Supplementary data
Journal Articles

Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method

Abhinav Jha, Michele Nottoli, Aleksandr Mikhalev, Chaoyu Quan, Benjamin Stamm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104105 (2023)
https://doi.org/10.1063/5.0141025
Published: March 2023
View article titled, Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method
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Journal Articles

Phase equilibrium of three-component liquid systems composed of water, alcohol, and sodium chloride studied by the reference interaction-site model integral equation theory

Tsuyoshi Yamaguchi, Song-Ho Chong, Norio Yoshida
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084502 (2023)
https://doi.org/10.1063/5.0142256
Published: February 2023
View article titled, Phase equilibrium of three-component liquid systems composed of water, alcohol, and sodium chloride studied by the reference interaction-site model integral equation theory
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Includes: Supplementary data
Journal Articles

Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes

Xiang-Ying Li, Xiang-Feng Jin, Xiao-Hui Yang, Xue Wang, Jia-Bo Le, Jun Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084701 (2023)
https://doi.org/10.1063/5.0139534
Published: February 2023
View article titled, Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes
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Includes: Supplementary data
Journal Articles

Limited ionicity in poor protic ionic liquids: Association Gibbs energies

Devin O. Klapatiuk, Shawn L. Waugh, Abdulrahman A. Mukadam, Allan L. L. East
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034507 (2023)
https://doi.org/10.1063/5.0124900
Published: January 2023
View article titled, Limited ionicity in poor protic ionic liquids: Association Gibbs energies
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Includes: Supplementary data
Journal Articles

To age or not to age: Anatomy of a supercooled liquid’s response to a high alternating electric field

Ranko Richert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034502 (2023)
https://doi.org/10.1063/5.0138149
Published: January 2023
View article titled, To age or not to age: Anatomy of a supercooled liquid’s response to a high alternating electric field
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