Session Details
[H937-2vn]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry
Tue. Mar 19, 2024 3:55 PM - 4:45 PM JST
Tue. Mar 19, 2024 6:55 AM - 7:45 AM UTC
Tue. Mar 19, 2024 6:55 AM - 7:45 AM UTC
H937(937, Bldg. 9 [3F])
Chair: Masato Kobayashi, Tatsuya Ishiyama
[H937-2vn-01]Calculation of equilibrium isotope fractionation factor by polarized continuum model considering water properties at high temperature and pressure
○Satoshi Okada1, Manabu Nishizawa1 (1. Japan Agency for Marine-Earth Science and Technology)
[H937-2vn-02]Analysis of crystal growth mechanism at Si(100) and Si(110) surfaces via quantum chemical calculation
○Mana Ishizuka1, Katsunori Yamaguchi1, Nilson Kunioshi1 (1. Waseda Univ)
[H937-2vn-03]Quantum chemical analysis of the hydrolysis reactions of different types of phospholipids
○Yunhao Cheng1, Emilio Satoshi Hara2, Nilson Kunioshi1 (1. Waseda Univ., 2. Okayama Univ.)
[H937-2vn-04]Analysis of thermal decomposition pathways of bisphenol A via quantum chemical calculations
○Kaori Nagazumi1, Katsunori Yamaguchi1, Nilson Kunioshi1 (1. Waseda university)
[H937-2vn-05]Quantum chemical calculations for the UV/vis absorption spectrum of gallylene bearing a phenalenyl-based ligand
○Manaya Kawasaki1, Chihiro Nakasuji2, Ryohei Kishi2,3,4,5, Yasutaka Kitagawa2,3,4,5,6, Nijito Mukai7, Takuya Kodama4,7, Mamoru Tobisu4,7 (1. Faculty of Engineering Science, Osaka University, 2. Graduate School of Engineering Science, Osaka University, 3. QIQB, Osaka University, 4. ICS-OTRI, Osaka University, 5. RCSEC, Osaka University, 6. CSRN, Osaka University, 7. Graduate School of Engineering, Osaka University)