S8-5,6

[S8-05-CL] In silico frontier orbital energy design of photosensitizer by multivariate analysis and density functional theory calculation

*Yasutaka Kitagawa^1,2,3,4,5, Kazuaki Tokuyama¹, Hiromasa Sato¹, Mitsuhiro Nishida¹, Naoka Amamizu¹, Yuta Hayashi¹, Keisuke Sasaki¹, Masahiro Tsuda¹, Ryohei Kishi^1,2,3,5 (1. Graduate School of Engineering Science, Osaka University (Japan), 2. QIQB, Osaka University (Japan), 3. ICS-OTRI, Osaka University (Japan), 4. SRN-OTRI, Osaka University (Japan), 5. RCSEC, Osaka University (Japan))

キーワード：density functional theory (DFT) calculation, multivariate analysis, frontier orbital energy, photosensitizer, In silico design