The 106th CSJ Annual Meeting
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Academic Program [Oral B]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry : Oral B

[A1456-3vn]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Thu. Mar 19, 2026 3:55 PM - 5:15 PM JST
Thu. Mar 19, 2026 6:55 AM - 8:15 AM UTC
A1456 (1456, Bldg. 14 [5F])
3:55 PM - 4:15 PM JST(6:55 AM - 7:15 AM UTC)Japanese

[A1456-3vn-01]Descriptors of Reaction Route Maps Based on Persistent Homology: Extension to Dissociation Reactions

○Burai Murayama1, Masamitsu Aoki2, Takuya Saito3, Ken Nakashima4, Takenobu Nakamura5, Hiroshi Teramoto6, Tetsuya Taketsugu2,3, Masato Kobayashi2,3 (1. Graduate School of Chemical Sciences and Engineering, Hokkaido Univ., 2. Faculty of Science, Hokkaido Univ., 3. WPI-ICReDD, Hokkaido Univ., 4. Faculty of Materials for Energy, Shimane Univ., 5. AIST, 6. Faculty of Engineering Science, Kansai Univ.)
4:15 PM - 4:35 PM JST(7:15 AM - 7:35 AM UTC)Japanese

[A1456-3vn-02]Data-driven discovery of chemical reaction mechanisms using sparse estimation

○Shun Hayashi1 (1. National Museum of Nature and Science)
4:35 PM - 4:55 PM JST(7:35 AM - 7:55 AM UTC)Japanese

[A1456-3vn-03]Benchmark Calculation for the Climbing Image Nudged Elastic Stiffness Band with Energy Weighted Method for the Optimization of Transition States of Chemical Reactions

○Yuki Mitsuta1,2, Toshio Asada1,2 (1. Osaka Metropolitan Univ., 2. RIMED, Osaka Metropolitan Univ.)
4:55 PM - 5:15 PM JST(7:55 AM - 8:15 AM UTC)English

[A1456-3vn-04]Cloud-Ready Distance-Guided Fully Dynamic Docking of Host–Guest Complexes

○Kowit Hengphasatporn1, Lian Duan1, Ryuhei Harada1, Yasuteru Shigeta1 (1. Univ. of Tsukuba)
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