[Published online Journal of Computer Chemistry, Japan Vol.16, 83-88, by J-STAGE]
<Title:> 調和溶媒和モデル(HSM)を用いた 凝縮系の自由エネルギー計算
<Author(s):> 中井 浩巳
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> We have proposed a novel quantum chemical model to evaluate condensed-phase thermodynamic properties, that is, the harmonic solvation model (HSM). This paper explains the theoretical background of HSM and the practical procedure to use for the HSM with some sample inputs. Illustrative applications demonstrate the usefulness and accuracy of HSM.
<Keywords:> Condensed-phase thermodynamic property, Quantum chemical calculation, Solvation effect, Rotational and translational entropies, Molecular partition function
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/4/16_2017-0038/_article/-char/ja/
<Title:> 調和溶媒和モデル(HSM)を用いた 凝縮系の自由エネルギー計算
<Author(s):> 中井 浩巳
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> We have proposed a novel quantum chemical model to evaluate condensed-phase thermodynamic properties, that is, the harmonic solvation model (HSM). This paper explains the theoretical background of HSM and the practical procedure to use for the HSM with some sample inputs. Illustrative applications demonstrate the usefulness and accuracy of HSM.
<Keywords:> Condensed-phase thermodynamic property, Quantum chemical calculation, Solvation effect, Rotational and translational entropies, Molecular partition function
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/4/16_2017-0038/_article/-char/ja/
