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
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 6)


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


Free Energy Change Radial Distribution Function Solvent Interaction Energy Representation Solvation Free Energy 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer Science+Business Media B.V. 2008

Authors and Affiliations

  • Hideaki Takahashi
    • 1
  • Nobuyuki Matubayasi
    • 2
  • Masayoshi Nakano
    • 3
  1. 1.Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering ScienceOsaka UniversityToyonakaJapan
  2. 2.Institute for Chemical ResearchKyoto UniversityUjiJapan
  3. 3.Department of Materials Engineering Science, Graduate School of Engineering ScienceOsaka UniversityToyonakaJapan

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