Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[2PC-176] Theoretical study of correlations between structures and catalytic activities in polymer-stabilized Au nano cluster catalysts

03.Poster

○ATO, Yoshinori; HAYASHI, Akihide; KAWAKAMI, Takashi; YAMANAKA, Shusuke; OKUMURA, Mitsutaka (Grad. Sch. Sci., Osaka Univ.)

Keywords:Au catalyst、Replica-Exchange Molecular Dynamics、Principal component analysis