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Journal Articles

Theory of frequency fluctuation of intramolecular vibration in solution phase: Application to C–N stretching mode of organic compounds

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Naoki Negishi, Daisuke Yokogawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104103 (2025)
https://doi.org/10.1063/5.0253421
Published: March 2025
View article titled, Theory of frequency fluctuation of intramolecular vibration in solution phase: Application to C–N stretching mode of organic compounds
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Journal Articles

Two-molecule theory of polyethylene liquids

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Huimin Li, James P. Donley, David T. Wu, John G. Curro, Caleb A. Tormey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194903 (2024)
https://doi.org/10.1063/5.0242204
Published: November 2024
View article titled, Two-molecule theory of polyethylene liquids
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Journal Articles

Closure to the PRISM equation derived from nonlinear response theory

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James P. Donley
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124902 (2024)
https://doi.org/10.1063/5.0226882
Published: September 2024
View article titled, Closure to the PRISM equation derived from nonlinear response theory
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Journal Articles

Effect of caffeine on the aggregation of amyloid-β–A 3D RISM study

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Priya Dey, Parbati Biswas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 125101 (2024)
https://doi.org/10.1063/5.0202636
Published: March 2024
View article titled, Effect of caffeine on the aggregation of amyloid-β–A 3D RISM study
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Includes: Supplementary data
Journal Articles

Lagrangian of extended multiconfigurational self-consistent field second-order quasidegenerate perturbation theory combined with reference interaction site model self-consistent field constraint spatial electron density

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Naoki Negishi, Daisuke Yokogawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114104 (2024)
https://doi.org/10.1063/5.0196876
Published: March 2024
View article titled, Lagrangian of extended multiconfigurational self-consistent field second-order quasidegenerate perturbation theory combined with reference interaction site model self-consistent field constraint spatial electron density
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Journal Articles

Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids

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Kosuke Imamura, Daisuke Yokogawa, Hirofumi Sato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 050901 (2024)
https://doi.org/10.1063/5.0190116
Published: February 2024
View article titled, Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids
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Journal Articles

Coexistence of two coacervate phases of polyglycine in water suggested by polymer reference interaction site model theory

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Tsuyoshi Yamaguchi, Song-Ho Chong, Norio Yoshida
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 245101 (2023)
https://doi.org/10.1063/5.0185157
Published: December 2023
View article titled, Coexistence of two coacervate phases of polyglycine in water suggested by polymer reference interaction site model theory
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Includes: Supplementary data
Journal Articles

Phase behavior of mixtures of hard colloids and soft coarse-grained macromolecules

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Umashankar Erigi, Umesh Dhumal, Mukta Tripathy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164901 (2023)
https://doi.org/10.1063/5.0172527
Published: October 2023
View article titled, Phase behavior of mixtures of hard colloids and soft coarse-grained macromolecules
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Journal Articles

Liquid state theory study of the phase behavior and macromolecular scale structure of model biomolecular condensates

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Guang Shi, Kenneth S. Schweizer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044904 (2023)
https://doi.org/10.1063/5.0153938
Published: July 2023
View article titled, Liquid state theory study of the phase behavior and macromolecular scale structure of model biomolecular condensates
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Journal Articles

Effects of intramolecular chain conformation on the hydration and miscibility of polyethylene glycol in water studied by means of polymer reference interaction site model theory

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Tsuyoshi Yamaguchi, Song-Ho Chong, Norio Yoshida
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044901 (2023)
https://doi.org/10.1063/5.0159130
Published: July 2023
View article titled, Effects of intramolecular chain conformation on the hydration and miscibility of polyethylene glycol in water studied by means of polymer reference interaction site model theory
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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

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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

Study of phase equilibria and thermodynamic properties of liquid mixtures using the integral equation theory: Application to water and alcohol mixtures

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Tsuyoshi Yamaguchi, Song-Ho Chong, Norio Yoshida
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 234502 (2022)
https://doi.org/10.1063/5.0131475
Published: December 2022
View article titled, Study of phase equilibria and thermodynamic properties of liquid mixtures using the integral equation theory: Application to water and alcohol mixtures
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Journal Articles

Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution

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Kosuke Imamura, Daisuke Yokogawa, Masahiro Higashi, Hirofumi Sato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 204105 (2022)
https://doi.org/10.1063/5.0122326
Published: November 2022
View article titled, Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution
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Includes: Supplementary data
Journal Articles

Integral equation models for solvent in macromolecular crystals

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Jonathon G. Gray, George M. Giambaşu, David A. Case, Tyler Luchko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 014801 (2022)
https://doi.org/10.1063/5.0070869
Published: January 2022
View article titled, Integral equation models for solvent in macromolecular crystals
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Journal Articles

Analytical second derivatives of the free energy in solution by the reference interaction site model self-consistent field explicitly including constrained spatial electron density distribution

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Daisuke Yokogawa, Kayo Suda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204102 (2021)
https://doi.org/10.1063/5.0067248
Published: November 2021
View article titled, Analytical second derivatives of the free energy in solution by the reference interaction site model self-consistent field explicitly including constrained spatial electron density distribution
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Includes: Supplementary data
Journal Articles

Renormalized site density functional theory for models of ion hydration

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Gennady N. Chuev, Marina V. Fedotova, Marat Valiev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 064501 (2021)
https://doi.org/10.1063/5.0060249
Published: August 2021
View article titled, Renormalized site density functional theory for models of ion hydration
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Includes: Supplementary data
Journal Articles

Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional

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Daniel Borgis, Sohvi Luukkonen, Luc Belloni, Guillaume Jeanmairet
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 024117 (2021)
https://doi.org/10.1063/5.0057506
Published: July 2021
View article titled, Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional
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Includes: Supplementary data
Journal Articles

Confinement effects on the solvation structure of solvated alkaline metal cations in a single-digit 1T-MoS2 nanochannel: A first-principles study

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Cheng Zhan, Yangyunli Sun, Fikret Aydin, Y. Morris Wang, Tuan Anh Pham
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164706 (2021)
https://doi.org/10.1063/5.0047554
Published: April 2021
View article titled, Confinement effects on the solvation structure of solvated alkaline metal cations in a single-digit 1T-MoS2 nanochannel: A first-principles study
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Includes: Supplementary data
Journal Articles

Comparison of atomic force microscopy force curve and solvation structure studied by integral equation theory

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Kota Hashimoto, Ken-ichi Amano, Naoya Nishi, Hiroshi Onishi, Tetsuo Sakka
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164702 (2021)
https://doi.org/10.1063/5.0046600
Published: April 2021
View article titled, Comparison of atomic force microscopy force curve and solvation structure studied by integral equation theory
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Includes: Supplementary data
Journal Articles

Analytical energy gradient for the second-order Møller–Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution

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Naoki Negishi, Daisuke Yokogawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 154101 (2021)
https://doi.org/10.1063/5.0046730
Published: April 2021
View article titled, Analytical energy gradient for the second-order Møller–Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution
Open the PDF for Analytical energy gradient for the second-order Møller–Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution in another window