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Atomistic analysis of nematic phase transition in 4-cyano-4′-n-alkyl biphenyl liquid crystals: Sampling for the first-order phase transition and the free-energy decomposition
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 054905 (2025)
Published: February 2025
Journal Articles
Flexible framework of computing binding free energy using the energy representation theory of solution
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The Journal of Chemical Physics
J. Chem. Phys. 162, 034103 (2025)
Published: January 2025
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A partition function estimator
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The Journal of Chemical Physics
J. Chem. Phys. 162, 024104 (2025)
Published: January 2025
Journal Articles
Journal Articles
Rei Ogawa, Hiroki Kusudo, Takeshi Omori, Edward R. Smith, Laurent Joly, Samy Merabia, Yasutaka Yamaguchi
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The Journal of Chemical Physics
J. Chem. Phys. 161, 224708 (2024)
Published: December 2024
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Predictions of the interfacial free energy along the coexistence line from single-state calculations
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The Journal of Chemical Physics
J. Chem. Phys. 161, 204701 (2024)
Published: November 2024
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Simulation of the THF hydrate–water interfacial free energy from computer simulation
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The Journal of Chemical Physics
J. Chem. Phys. 161, 064701 (2024)
Published: August 2024
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Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials
Yujun Tao, Timothy J. Giese, Şölen Ekesan, Jinzhe Zeng, Bálint Aradi, Ben Hourahine, Hasan Metin Aktulga, Andreas W. Götz, Kenneth M. Merz, Jr., Darrin M. York
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The Journal of Chemical Physics
J. Chem. Phys. 160, 224104 (2024)
Published: June 2024
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Ion solvation free energy calculations based on first-principles molecular dynamics thermodynamic integration
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The Journal of Chemical Physics
J. Chem. Phys. 160, 184115 (2024)
Published: May 2024
Includes: Supplementary data
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A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions
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The Journal of Chemical Physics
J. Chem. Phys. 160, 174111 (2024)
Published: May 2024
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Pseudo-marginal approximation to the free energy in a micro–macro Markov chain Monte Carlo method
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The Journal of Chemical Physics
J. Chem. Phys. 160, 104702 (2024)
Published: March 2024
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Hydration numbers of biologically relevant divalent metal cations from ab initio molecular dynamics and continuum solvation methods
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The Journal of Chemical Physics
J. Chem. Phys. 160, 084308 (2024)
Published: February 2024
Includes: Supplementary data
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The Journal of Chemical Physics
J. Chem. Phys. 160, 034109 (2024)
Published: January 2024
Includes: Supplementary data
Journal Articles
Can a coarse-grained water model capture the key physical features of the hydrophobic effect?
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The Journal of Chemical Physics
J. Chem. Phys. 159, 224105 (2023)
Published: December 2023
Includes: Supplementary data
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Analysis of probability of inserting a hard spherical particle with small diameter in hard-sphere fluid
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The Journal of Chemical Physics
J. Chem. Phys. 159, 184503 (2023)
Published: November 2023
Journal Articles
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Development of an analytical exponential-6 equation of state through Monte Carlo simulations
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 164501 (2023)
Published: October 2023
Includes: Supplementary data
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Effect of wall free energy formulation on the wetting phenomenon: Conservative Allen–Cahn model
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 164701 (2023)
Published: October 2023
Includes: Supplementary data
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