[H937-2pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

1:00 PM - 1:20 PM JST(4:00 AM - 4:20 AM UTC)English

[H937-2pm-01] Theoretical analysis of proton transfer and molecular motion in proton-conducting molecular crystals using first-principle calculations

○Yuta Hori¹, Hiroki Ogura³, Shun Dekura², Hatsumi Mori³, Yasuteru Shigeta¹ (1. University of Tsukuba, 2. Tohoku University, 3. The University of Tokyo)

Keywords:

Proton Conduction,First Principle Calculation,Organic Crystal,Potential Energy,Hydrogen Bond