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

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

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

Thu. Mar 27, 2025 3:55 PM - 4:45 PM JST
Thu. Mar 27, 2025 6:55 AM - 7:45 AM UTC

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

3:55 PM - 4:05 PM JST(6:55 AM - 7:05 AM UTC)Japanese

[[C]C302-2vn-01]A theory of resonance and off-resonance Raman scattering based on the crude adiabatic representation

○Takumi Yagi^1,2, Wataru Ota^1,3, Naoki Haruta^1,3, Tohru Sato^1,3 (1. FIFC, Kyoto Univ., 2. Fac. Eng, Kyoto Univ., 3. Grad. Sch. Eng, Kyoto Univ.)

4:05 PM - 4:15 PM JST(7:05 AM - 7:15 AM UTC)Japanese

[[C]C302-2vn-02]Theoretical investigation of chemical reaction pathways based on normal mode analysis against Cope rearrangement

○Hayato Nakanishi¹, Shusuke Yamanaka¹, Takashi Kawakami¹, Mitsutaka Okumura¹ (1. Osaka University)

4:15 PM - 4:25 PM JST(7:15 AM - 7:25 AM UTC)Japanese

[[C]C302-2vn-03]Informatics analysis on molecular properties contributing to the circular polarized luminescence of helicene derivatives based on knowledge graph

○Yusuke Sugenami¹, Mikito Fujinami², Mohamed S. H. Salem^3,4, Shinobu Takizawa³, Hiromi Nakai^1,2 (1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 2. Waseda Research Institute for Science and Engineering, Waseda University, 3. SANKEN, Osaka University, 4. Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Suez Canal University, Egypt)

4:25 PM - 4:35 PM JST(7:25 AM - 7:35 AM UTC)Japanese

[[C]C302-2vn-04]Discriminability and robustness of crystal structure identifiers using graphs.

○Taku Tanimoto¹, Koki Muraoka¹, Tsubasa Munekata¹, Akira Nakayama¹ (1. The Univ. of Tokyo)

4:35 PM - 4:45 PM JST(7:35 AM - 7:45 AM UTC)Japanese

[[C]C302-2vn-05]Evaluation of Errors in Energy Gradients via Data-Driven Clustering of Atoms Based on Local Environments

○Aoi Miyazaki¹, Yuya Nakajima^2,3, Junji Seino^1,2 (1. Waseda Advanced Science and Engineering, 2. Waseda Research Institute forScience and Engineering, 3. ENEOS Corporation)

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