Session Details
[H937-2am]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry
Tue. Mar 19, 2024 10:00 AM - 11:30 AM JST
Tue. Mar 19, 2024 1:00 AM - 2:30 AM UTC
Tue. Mar 19, 2024 1:00 AM - 2:30 AM UTC
H937(937, Bldg. 9 [3F])
Chair: Atsushi Yamada, Shuji Ogata
[H937-2am-01]Quantum simulation of light-induced rotational wave-packet dynamics of carbon monoxide
○Kotomi Tobinaga1, Erik Lötstedt1, Kaoru Yamanouchi1,2 (1. School of Science, The Univ. of Tokyo, 2. Institute for Attosecond Laser Facility, The Univ. of Tokyo)
[H937-2am-02]Algorithm development for multi-dimensional and multi-particle simulation of quantum dynamics using NISQ devices
○Kazuki Tsuoka1, Erik Lötstedt1, Kaoru Yamanouchi1,2 (1. School of Science, The Univ. of Tokyo, 2. Institute for Attosecond Laser Facility, The Univ. of Tokyo)
[H937-2am-03]Enhanced adhesion of silane-treated aluminum and amine-cured epoxy resin originating from H2O-assisted proton transfer: a first-principles simulation study
○Shuji Ogata1, Yuki Nakamura1, Shintaro Yamamoto2, Yusuke Takahashi2, Takayuki Miyamae3 (1. Nagoya Institute of Technology, 2. Kobe Steel, 3. Chiba Univ.)
[H937-2am-04]Dynamics of water molecules in optical cavity
○Takumi Hidaka1, Nguyen Thanh Phuc1, Hirofumi Sato1 (1. Kyoto University)
Break
[H937-2am-05]Light electric field + classical electronic and molecular dynamics simulation of nonresonant surface-enhanced Raman scattering of liquid water
○Atsushi Yamada1 (1. National Defense Academy)
[H937-2am-06]Molecular dynamics simulations of the lipid flippase MurJ
○Takaharu Mori1 (1. Tokyo Univ. of Science)
[H937-2am-07]All-atom molecular dynamics analysis of the effect of co-solvent addition for controlling the function of hydrolytic enzymes
○Ryuji Osaka1, Toyokazu Ishida2, Kento Kasahara1, Nobuyuki Matubayasi1 (1. Osaka Univ., 2. AIST)
[H937-2am-08]Molecular dynamics study on the behavior of 3-phosphoglyceric acid in Rubisco
○Fumiya Sato1, Junwei Shen1, Yuki Harada1, Shinichiro Nakamura1 (1. Kumamoto University)