[F5-O2] Slot 02

[F5-O2-05 (Symposium Invited)] Frontier Molecular Orbital Theory Approach to Understand Molecular Adsorption on TiO₂ Surfaces

*Takashi Kamachi^1,5, Nobutsugu Hamamoto¹, Toshinobu Tatsumi¹, Takashi Toyao^2,5, Yoyo Hinuma³, Zen Maeno², Satoru Takakusagi², Shinya Furukawa^2,5, Ichigaku Takigawa⁴, Ken-ichi Shimizu^2,5 (1. Fukuoka Inst. of Tech. (Japan), 2. Hokkaido Univ. (Japan), 3. AIST (Japan), 4. RIKEN (Japan), 5. ESICB Kyoto Univ.(Japan))

キーワード：molecular adsorption, catalyst informatics, DFT calculations, TiO2