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Journal Articles

Dynamic density functional theory of polymers with salt in electric fields

Rajeev Kumar, Qinyu Zhu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104902 (2024)
https://doi.org/10.1063/5.0222997
Published: September 2024
View article titled, Dynamic density functional theory of polymers with salt in electric fields
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Journal Articles

A model for zwitterionic polymers and their capacitance applications

Dorian Bruch, Zhen-Gang Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104901 (2024)
https://doi.org/10.1063/5.0226496
Published: September 2024
View article titled, A model for zwitterionic polymers and their capacitance applications
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Journal Articles

On the dipole moment distribution of rigid symmetric rotors

Sascha Schäfer, Sven Heiles, Rolf Schäfer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044312 (2024)
https://doi.org/10.1063/5.0217110
Published: July 2024
View article titled, On the dipole moment distribution of rigid symmetric rotors
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Journal Articles

Tunable colloidal spinners: Active chirality and hydrodynamic interactions governed by rotating external electric fields

Pavel A. Libet, Egor V. Yakovlev, Nikita P. Kryuchkov, Ivan V. Simkin, Andrei V. Sapelkin, Stanislav O. Yurchenko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044903 (2024)
https://doi.org/10.1063/5.0210859
Published: July 2024
View article titled, Tunable colloidal spinners: Active chirality and hydrodynamic interactions governed by rotating external electric fields
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Journal Articles

Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?

L. F. Sedano, S. Blazquez, C. Vega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044505 (2024)
https://doi.org/10.1063/5.0211871
Published: July 2024
View article titled, Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?
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Journal Articles

Localized surface plasmon energy dissipation in bimetallic core–shell nanostructures

Lixia Sang, Zhiyong Ren, Yue Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034106 (2024)
https://doi.org/10.1063/5.0204144
Published: July 2024
View article titled, Localized surface plasmon energy dissipation in bimetallic core–shell nanostructures
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Journal Articles

Voltage-induced modulation of interfacial ionic liquids measured using surface plasmon resonant grating nanostructures

Indu Aravind, Yu Wang, Zhi Cai, Ruoxi Li, Rifat Shahriar, George N. Gibson, Ernest Guignon, Nathaniel C. Cady, William D. Page, Arturo Pilar, Stephen B. Cronin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034702 (2024)
https://doi.org/10.1063/5.0202642
Published: July 2024
View article titled, Voltage-induced modulation of interfacial ionic liquids measured using surface plasmon resonant grating nanostructures
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Journal Articles

Consideration of the dielectric response for radiation chemistry simulations

Tomohiro Toigawa, Takeshi Kai, Yuta Kumagai, Akinari Yokoya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214119 (2024)
https://doi.org/10.1063/5.0211089
Published: June 2024
View article titled, Consideration of the dielectric response for radiation chemistry simulations
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Journal Articles

Generalized Helmholtz model describes capacitance profiles of ionic liquids and concentrated aqueous electrolytes

Suehyun Park, Jesse G. McDaniel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164709 (2024)
https://doi.org/10.1063/5.0194360
Published: April 2024
View article titled, Generalized Helmholtz model describes capacitance profiles of ionic liquids and concentrated aqueous electrolytes
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Includes: Supplementary data
Journal Articles

Static versus dynamically polarizable environments within the many-body GW formalism

David Amblard, Xavier Blase, Ivan Duchemin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154104 (2024)
https://doi.org/10.1063/5.0203637
Published: April 2024
View article titled, Static versus dynamically polarizable environments within the many-body <em>GW</em> formalism
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Includes: Supplementary data
Journal Articles

Plasmonic couplings in Ag–Au heterodimers

Saghar Gomrok, Brinton King Eldridge, Elise A. Chaffin, James W. Barr, Xiaohua Huang, Thang B. Hoang, Yongmei Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144706 (2024)
https://doi.org/10.1063/5.0196256
Published: April 2024
View article titled, Plasmonic couplings in Ag–Au heterodimers
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Includes: Supplementary data
Journal Articles

Assessing molecular doping efficiency in organic semiconductors with reactive Monte Carlo

Archana Verma, Nicholas E. Jackson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104106 (2024)
https://doi.org/10.1063/5.0197816
Published: March 2024
View article titled, Assessing molecular doping efficiency in organic semiconductors with reactive Monte Carlo
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Includes: Supplementary data
Journal Articles

Two potential paths for OH radical formation on surfaces of pure water microdroplets

Piotr Skurski, Jack Simons
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034708 (2024)
https://doi.org/10.1063/5.0188908
Published: January 2024
View article titled, Two potential paths for OH radical formation on surfaces of pure water microdroplets
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Journal Articles

A Gaussian field approach to the solvation of spherical ions in electrolyte solutions

Tiejun Xiao, Xueyu Song
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034102 (2024)
https://doi.org/10.1063/5.0187141
Published: January 2024
View article titled, A Gaussian field approach to the solvation of spherical ions in electrolyte solutions
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Journal Articles

Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport

Brian A. Shoemaker, Amir Haji-Akbari
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024116 (2024)
https://doi.org/10.1063/5.0180029
Published: January 2024
View article titled, Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport
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Journal Articles

Solvent-mediated modification of thermodynamics and kinetics of monoethanolamine regeneration reaction in amine-stripping carbon capture: Computational chemistry study

N. D. Afify, M. B. Sweatman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 014501 (2024)
https://doi.org/10.1063/5.0169382
Published: January 2024
View article titled, Solvent-mediated modification of thermodynamics and kinetics of monoethanolamine regeneration reaction in amine-stripping carbon capture: Computational chemistry study
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Includes: Supplementary data
Journal Articles

Fine structures of intrinsically disordered proteins

Swarnadeep Seth, Brandon Stine, Aniket Bhattacharya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 014902 (2024)
https://doi.org/10.1063/5.0176306
Published: January 2024
View article titled, Fine structures of intrinsically disordered proteins
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Includes: Supplementary data
Journal Articles

Unveiling the impact of exchange-correlation functionals on the description of key electronic properties of non-fullerene acceptors in organic photovoltaics

Leandro R. Franco, Cleber Marchiori, C. Moyses Araujo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204110 (2023)
https://doi.org/10.1063/5.0163180
Published: November 2023
View article titled, Unveiling the impact of exchange-correlation functionals on the description of key electronic properties of non-fullerene acceptors in organic photovoltaics
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Includes: Supplementary data
Journal Articles

Comparing two sources of physical aging: Temperature vs electric field

Jan P. Gabriel, Ranko Richert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164502 (2023)
https://doi.org/10.1063/5.0176957
Published: October 2023
View article titled, Comparing two sources of physical aging: Temperature vs electric field
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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