2026
2 posts
01-07
活性化障壁における物理モデルの選択：ΔEとΔGの理論的限界と実務的判定プロトコル
#Computational Chemistry #TST #Gibbs Free Energy #Dispersion #QRRHO #Solvation #SMD #Tunneling #BSSE
01-02
Universal Solvation Model Based on Solute Electron Density (SMD): 理論的構成とパラメータ化の体系
#Computational Chemistry #SMD #Solvation Model #Truhlar #IEF-PCM #Thermodynamics #Density Functional Theory