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Updated: Jul 9, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Statistical mechanical theories for polyatomic molecular liquid systems: RISM, 3D-RISM and other integral equation

Kodai Kanemaru1,2, Tsuyoshi Yamaguchi3, Norio Yoshida2

  • 1Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan. kanemaru.kodai.5h@kyoto-u.ac.jp.

Physical Chemistry Chemical Physics : PCCP
|July 7, 2026
PubMed
Summary

Reference interaction site model (RISM) theories, including 3D-RISM, offer a powerful statistical mechanical approach to study molecular liquids. Recent advancements enhance their accuracy and applicability for complex solvation systems.

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