A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics

Hideaki Takahashi, Nobuyuki Matubayasi, Masayoshi Nakano

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Citations (Scopus)

Abstract

A recent development to compute free energy changes associated with chemical processes in condensed phase has been reviewed. The methodology is based on the hybrid quantum mechanical/molecular mechanical (QM/MM) approach combined with the novel theory of solutions, where the electronic structure calculation in the QM subsystem is conducted by the Kohn–Sham density functional theory (KS-DFT) utilizing the real-space grids to represent the one-electron orbitals, while the distribution functions for MM molecules needed to compute the free energy change of interest are constructed in terms of the QM/MM interaction energies. The following sections are devoted to the overview of the existing methodologies for the free energy calculation for chemical event and to the detailed description of the real-space-based DFT as well as the theory of solutions. Next we present a theory to combine the quantum mechanics with the statistical mechanics, where an emphasis will be placed on the treatment of the many-body interaction inherent with the quantum mechanical object. Finally, the several applications of the methodology to the solution system are presented to demonstrate the accuracy and efficiency of the method.

Original languageEnglish
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
PublisherSpringer
Pages455-505
Number of pages51
DOIs
Publication statusPublished - 2008 Jan 1
Externally publishedYes

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
Volume6
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

Keywords

  • Energy representation
  • Free energy change
  • Radial distribution function
  • Solvation free energy
  • Solvent interaction

ASJC Scopus subject areas

  • Computer Science Applications
  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)

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