The 104th CSJ Annual Meeting
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Academic Program [Oral B]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry : Oral B

[H937-3am]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Wed. Mar 20, 2024 9:00 AM - 11:30 AM JST
Wed. Mar 20, 2024 12:00 AM - 2:30 AM UTC
H937(937, Bldg. 9 [3F])
Chair: Kanami Sugiyama, Toyokazu Ishida
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9:00 AM - 9:20 AM JST(12:00 AM - 12:20 AM UTC)Japanese

[H937-3am-01]Geometric Classification of Organic Chemical Reactions by Self-organizing maps and Transition State Motifs

○Yujiro Matsuo1, Toru Yamaguchi1, Kimito Funatsu2, Kenji Hori1,3,4 (1. Transition State Technology Company Limited, 2. Nara Institute of Science and Technology, 3. National Institute of Advanced Industrial Science and Technology, 4. Yamaguchi University)
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9:20 AM - 9:40 AM JST(12:20 AM - 12:40 AM UTC)Japanese

[H937-3am-02]Theoretical Study on the Singlet Fission Process and Spatial Distributions of Triplet-Pair Excitons in Finite-Sized One-dimensional Molecular Aggregates

○Hajime Miyamoto1, Kenji Okada1, Ryohei Kishi1,2,3,4, Yasutaka Kitagawa1,2,3,4,5 (1. Graduate School of Engineering Science, Osaka University, 2. QIQB, Osaka University, 3. ICS-OTRI, Osaka University, 4. RCSEC, Osaka University, 5. CSRN, Osaka University)
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9:40 AM - 10:00 AM JST(12:40 AM - 1:00 AM UTC)Japanese

[H937-3am-03]Solubility change of diarylethene derivatives by light irradiation

○Masato Nakamura1, Junwei Shen1, Tsuyoshi Fukaminato1, Yuki Harada1, Shinichiro Nakamura1, Satoshi Watanabe1, Ryoma Ohtani1 (1. The Univ. of Kumamoto)
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10:00 AM - 10:20 AM JST(1:00 AM - 1:20 AM UTC)Japanese

[H937-3am-04]Performance verification of low-dimensional reaction space construction for selecting dimensional contraction methods

○Takuro Tsutsumi1, Yuriko Ono2, Tetsuya Taketsugu1,2 (1. Fac. of Sci., Hokkaido Univ., 2. WPI-ICReDD, Hokkaido Univ.)
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10:20 AM - 10:30 AM JST(1:20 AM - 1:30 AM UTC)

Break

10:30 AM - 10:50 AM JST(1:30 AM - 1:50 AM UTC)Japanese

[H937-3am-05]Optimization of Characteristics through Halogenation in Hexa-peri-hexabenzocoronene Utilizing Digital Annealer.

○Kazuhiro Hashiguchi1, Akito Maruo1, Takeshi Soeda1, Hideyuki Jippo1 (1. Fujitsu Ltd.)
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10:50 AM - 11:10 AM JST(1:50 AM - 2:10 AM UTC)Japanese

[H937-3am-06]Nuclear quantum effect on the phase transition of the high-pressure ice

○Kazuaki Kuwahata1, Masanori TACHIKAWA1 (1. Yokohama City University)
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11:10 AM - 11:30 AM JST(2:10 AM - 2:30 AM UTC)Japanese

[H937-3am-07]Ground State Destabilization hypothesis on enzymatic catalysis: Reaction mechanism of Biomass degrading enzyme GH11-xylanase

○Toyokazu ISHIDA1, Jerry M Parks 2, Jeremy C Smith 2 (1. National Institute of Advanced Industrial Science and Technology (AIST), 2. Oak Ridge National Laboratory (ORNL))
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