Session Details
[H937-3pm]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry
Wed. Mar 20, 2024 1:00 PM - 3:10 PM JST
Wed. Mar 20, 2024 4:00 AM - 6:10 AM UTC
Wed. Mar 20, 2024 4:00 AM - 6:10 AM UTC
H937(937, Bldg. 9 [3F])
Chair: Masahiro Higashi, Ryohei Kishi
[H937-3pm-01]Development of an Organic Structure-Directing Agents Design Algorithm for Zeolite Utilizing Large-Scale Language Models
○Shusuke Ito1, Koki Muraoka1, Akira Nakayama1 (1. The Univ. of Tokyo)
[H937-3pm-02]Theoretical study on solvatochromism in tetracyanoquinodimethane(TCNQ)
○Sumire Tobe1, Mikako Higa2, Hirofumi Sato3,4, Masahiro Higashi5 (1. Faculty of Engineering, Kyoto University, 2. Graduate School of Engineering and Science University of the Ryukyus, 3. Guraduate School of Engineering, Kyoto University , 4. Fukui Institute for Fundamental Chemistry, Kyoto University, 5. Guraduate School of Informatics, Nagoya University)
[H937-3pm-03]Theoretical analysis of electronic structures and reaction mechanism for NH3-SCR reaction using binuclear Cu complexes
○Ryusei Morimoto1, Kanami Sugiyama2, Masahiro Higashi3, Hirofumi Sato2,4 (1. Faculty of Engineering, Kyoto University, 2. Graduate School of Engineering, Kyoto University, 3. Graduate School of Informatics, Nagoya University, 4. Fukui Institute for Fundamental Chemistry, Kyoto University)
[H937-3pm-04]Analysis of a Reaction Route Network of Water Gas Shift Reaction
○Akane Emura1, Kanami Sugiyama2, Shin-ichi Minato3, Masahiro Higashi4, Hirofumi Sato2,5 (1. Faculty of Engineering, Kyoto University, 2. Graduate School of Engineering, Kyoto University, 3. Graduate School of Informatics, Kyoto University, 4. Graduate School of Informatics, Nagoya University, 5. Fukui Institute for Fundamental Chemistry, Kyoto University)
[H937-3pm-05]Extension of Global Area Search (GLAS) method to reactions with spin-state crossing and Application to small organic molecules
○Takechika Kikkawa1, Syusuke Yamanaka1, Takashi Kawakami1, Mitsutaka Okumura1, Mitsuo Shoji2 (1. Osaka University, 2. University of Tsukuba)
[H937-3pm-06]Linear response analysis of electron density in polypeptides
○Ren Oike1, Takechika Kikkawa1, Tomohiro Maruyama1, Takasi Kawakami1, Shusuke Yamanaka1, Mitsutaka Okumura1 (1. Osaka University)
Break
[H937-3pm-07]Development of ab initio divide-and-conquer method under periodic boundary condition
○Gen Ogawa1, Masatsugu Nishida2, Tomoko Akama3, Masato Kobayashi3,4, Tetsuya Taketsugu3,4 (1. Sch. Sci., Hokkaido Univ., 2. Grad. School Chem. Sci. Eng., Hokkaido Univ., 3. WPI-ICReDD, Hokkaido Univ., 4. Fac. Sci., Hokkaido Univ.)
[H937-3pm-08]Raman intensities of conformation-dependent low-frequency modes of chalcogenoanisole: analysis by singular value decomposition
○Akira Mizushina1, Keigo Yamaguchi2, Yoshihiro Yamakita2 (1. School of Informatics and Engineering, University of Electro-Communications, 2. Graduate School of Informatics and Engineering, University of Electro-Communications)
[H937-3pm-09]Theoretical study on the muonium adduct structure of N-heterocyclic carbene by path integral molecular dynamics
○Satoshi Orikono1, Kazuaki Kuwahata1, Tomomi Shimazaki1, Masanori Tachikawa1 (1. Yokohama City University)
[H937-3pm-10]Theoretical study on hydrogen-bonded structures of EGFP using first
principles calculations
○Mio Takakuwa1, Tomomi Shimazaki1, Masanori Tachikawa1, Yukiumi Kita1 (1. Yokohama City University)
[H937-3pm-11]Surface hopping ab initio molecular dynamics simulation on nonadiabatic dissociation process of OCS2+ induced by photo ionization
○Ryuto Kambara1, Takuro Tsutsumi2, Kenji Furuya3,4, Tetsuya Taketsugu2,5 (1. Grad. Sch. Chem. Sci. Eng., Hokkaido Univ., 2. Fac. Sci., Hokkaido Univ., 3. Fac. Arts Sci., Kyushu Univ., 4. Dep. Mol. Mat. Sci., Kyushu Univ., 5. WPI-ICReDD, Hokkaido Univ.)
[H937-3pm-12]Heating Mechanism in Near-Infrared Laser-Induced Growth Reactions from Polyhydroxy Fullerenes to Carbon Nanotubes
○Mahiro Honkai1, Manabu Kanno2, Fuminori Misaizu2, Hirohiko Kono2 (1. Faculty of Science, Tohoku University, 2. Gradurate School of Science, Tohoku University)