Session Details
[[C]C302-4am2]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry
Sat. Mar 29, 2025 10:00 AM - 11:40 AM JST
Sat. Mar 29, 2025 1:00 AM - 2:40 AM UTC
Sat. Mar 29, 2025 1:00 AM - 2:40 AM UTC
[C]C302(C302, Bldg. 2, Area 2 [3F])
[[C]C302-4am2-01]Theoretical Analysis of Spin-Orbit Charge-Transfer Inter-System Crossing (SOCT-ISC) Mechanism in Donor-Acceptor Dyads
○Maria Kosaka1, Katsuki Miyokawa1, Yuki Kurashige1,2,3 (1. Kyoto University, 2. CREST, 3. FOREST)
[[C]C302-4am2-02]Hybridization of reversibility and irreversibility in a reaction network: Numerical analysis of catalytically promoted molecular self-assembly
○Satoshi Takahashi1, Tsukasa Abe1, Hirofumi Sato2,3, Shuichi Hiraoka1 (1. Graduate School of Arts and Sciences, The University of Tokyo, 2. Graduate School of Engineering, Kyoto University, 3. Fukui Institute for Fundamental Chemistry, Kyoto University)
[[C]C302-4am2-03]Nonadiabatic ab initio chemical reaction dynamics on photoisomerization reaction of 3,5-dimethylisoxazole via the S1 electronic state
○Mizuki Kimura1, Shinkoh Nanbu1 (1. Sophia University)
[[C]C302-4am2-04]Molecular Dynamics Simulation of Ion Transport in Ionic Liquid Incorporated Solid Polymer Electrolyte of Cellulose Derivative
○Kensuke Ishida1, Hiromi Nakai1,2, Sun Theo C. L. Ndruru3, Aditya Wibawa Sakti1,4 (1. School of Advanced Science and Engineering, Waseda University, 2. Waseda Research Institute for Science and Engineering, Waseda University, 3. BRIN, Indonesia, 4. Global Center for Science and Engineering, Waseda University)
[[C]C302-4am2-05]Computational Exploration of π-Conjugated Hydrocarbons by Rule-Based Transmutation
○Kensuke Suga1,2, Hayato Takahashi1,2, Kei Terayama3, Masato Sumita4, Shohei Saito1 (1. Osaka Univ., 2. Kyoto Univ., 3. Yokohama City Univ., 4. RIKEN)