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

[H937-4pm]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Thu. Mar 21, 2024 1:00 PM - 3:10 PM JST
Thu. Mar 21, 2024 4:00 AM - 6:10 AM UTC
H937(937, Bldg. 9 [3F])
Chair: Takuro Tsutsumi, Yuki Mitsuta
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1:00 PM - 1:20 PM JST(4:00 AM - 4:20 AM UTC)Japanese

[H937-4pm-01]Development of a Nudged Elastic Stiffness Band Method by Adding Stiffness Force to Improve the Nudged Elastic Band Method

○Yuki Mitsuta1,2, Toshio Asada1,2 (1. Graduate School of Science, Osaka Metropolitan Univ., 2. RIMED, Osaka Metropolitan Univ.)
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1:20 PM - 1:40 PM JST(4:20 AM - 4:40 AM UTC)Japanese

[H937-4pm-02]Towards a Post-Sabatier Theory of Electrocatalysis: Realizing Activity and Stability

○Hideshi Ooka1, Ryuhei Nakamura1,2 (1. RIKEN CSRS, 2. Tokyo Inst. Technol. ELSI)
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1:40 PM - 2:00 PM JST(4:40 AM - 5:00 AM UTC)Japanese

[H937-4pm-03]Extrapolation Prediction of Properties of Sol-Gel Anti-Reflection Coating with Various Silicon Alkoxides as Precursors by Machine Learning

○Takuma Kurakami1, Koichi Shiraki1, Mizuho Matsuda1 (1. NIPPON SHEET GLASS CO., LTD.)
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2:00 PM - 2:10 PM JST(5:00 AM - 5:10 AM UTC)

Break

2:10 PM - 2:30 PM JST(5:10 AM - 5:30 AM UTC)Japanese

[H937-4pm-04]Crystal structure prediction based on heterogeneous metric learning

○Minoru Kusaba1, Chang Liu1, Ryo Yoshida1,2,3 (1. The Institute of Statistical Mathematics, 2. SOKENDAI, 3. National Institute for Materials Science)
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2:30 PM - 2:50 PM JST(5:30 AM - 5:50 AM UTC)Japanese

[H937-4pm-05]Exploration of alloy catalyst with highly reactive atomic configuration using a universal neural network potential and a generative model

○Kaoru Hisama1, Atsushi Ishikawa2, Susan Menez Aspera1, Michihisa Koyama1 (1. Shinshu Univ., 2. Tokyo Tech.)
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2:50 PM - 3:10 PM JST(5:50 AM - 6:10 AM UTC)English

[H937-4pm-06]Can LLMs be Lab Assistants?

○Gergely Juhasz1 (1. Tokyo Institute of Technology)
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