Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[2PC-186] Accuracy of solvation free energy evaluated from Ornstein-Zernike integral equation theory

03.Poster

○MIYATA, Tatsuhiko; YABUKI, Naoya (Grad. Sch. Sci., Eng., Ehime Univ.)

Keywords:Ornstein-Zernike integral equation theory、closure approximation、solvation free energy、molecular dynamics simulation、homonuclear diatomic solute molecule