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- W4238496075 abstract "On page 2072, Kentaro Kido from Japan Atomic Energy Agency, explains the QM/MM-type approach that is able to efficiently provide MOs, three-dimensional (3D) solvation structure and free energy of solvation for molecular systems in solution. In the approach, solvent is described by a 3D integral equation theory for molecular liquids (MC-MOZ). This type of mean-field treatment of solvent usually requires a self-consistent calculation between QM and solvent region. In the present approach, the iteration is removed by introducing a linear response approximation into the solvation term in Fock matrix. To save computational time, a generation method of electrostatic potential and the solvation term is also proposed. (DOI: 10.1002/jcc.25844)" @default.
- W4238496075 created "2022-05-12" @default.
- W4238496075 date "2019-09-15" @default.
- W4238496075 modified "2023-10-16" @default.
- W4238496075 doi "https://doi.org/10.1002/jcc.v40.24" @default.
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