[[C]C302-2pm2] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry | The 105th CSJ Annual Meeting

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Academic Program [Oral B]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry : Oral B

[[C]C302-2pm2]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Thu. Mar 27, 2025 2:00 PM - 3:40 PM JST
Thu. Mar 27, 2025 5:00 AM - 6:40 AM UTC

[C]C302(C302, Bldg. 2, Area 2 [3F])

2:00 PM - 2:20 PM JST(5:00 AM - 5:20 AM UTC)English

[[C]C302-2pm2-01]Introduction of Data Science in the Development of Electrochromic Polymers

○Aiwei Zhao^1,2, Dines Chandra Santra¹, Kenji Nagata¹, Junya Sakurai¹, Masahiko Demura¹, Masayoshi Higuchi^1,2 (1. National Institute for Materials Science, 2. Osaka University)

2:20 PM - 2:40 PM JST(5:20 AM - 5:40 AM UTC)English

[[C]C302-2pm2-02]Ab Initio Study of Electron Spin-Lattice Relaxation of Triplet Oligoacenes

○Katsuki Miyokawa¹, Yuki Kurashige^1,2,3 (1. Kyoto University, 2. CREST, JST, 3. FOREST, JST)

2:40 PM - 3:00 PM JST(5:40 AM - 6:00 AM UTC)English

[[C]C302-2pm2-03]New Electron Density Distribution analysis of Mg₃BN₃ High Pressure Phase and Low Pressure Phase via Modified Three-Dimensional Discrete Cosine Transform and Maximum Entropy Method

○Hideo Hiraguchi¹ (1. The Institution of Professional Engineers, Japan)

3:00 PM - 3:20 PM JST(6:00 AM - 6:20 AM UTC)Japanese

[[C]C302-2pm2-04]Novel Material Discovery and Synthesis Prediction using Genetic Algorithm

○Natsuki Kikuchi¹, Koki Nakano¹, Hisatsugu Yamasaki¹, Makoto Saito¹ (1. Toyota Motor Corporation)

3:20 PM - 3:40 PM JST(6:20 AM - 6:40 AM UTC)Japanese

[[C]C302-2pm2-05]Mass Spectrum Prediction by Deep Learning Model Using Quantum Chemical Computational Data

○Takahiro Kuroda¹, Naoki Nakatani¹ (1. Tokyo Metropolitan University)

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