Session Details
[[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
Thu. Mar 27, 2025 6:55 AM - 7:45 AM UTC
[C]C302(C302, Bldg. 2, Area 2 [3F])
Chair: Hiroki Uratani, Yoshifumi Nishimura
[[C]C302-2vn-01]A theory of resonance and off-resonance Raman scattering based on the crude adiabatic representation
○Takumi Yagi1,2, Wataru Ota1,3, Naoki Haruta1,3, Tohru Sato1,3 (1. FIFC, Kyoto Univ., 2. Fac. Eng, Kyoto Univ., 3. Grad. Sch. Eng, Kyoto Univ.)
[[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)
[[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. Salem3,4, Shinobu Takizawa3, Hiromi Nakai1,2 (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)
[[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)
[[C]C302-2vn-05]Evaluation of Errors in Energy Gradients via Data-Driven Clustering of Atoms Based on Local Environments
○Aoi Miyazaki1, Yuya Nakajima2,3, Junji Seino1,2 (1. Waseda Advanced Science and Engineering, 2. Waseda Research Institute forScience and Engineering, 3. ENEOS Corporation)