Session Details
[A1456-2am]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry
Wed. Mar 18, 2026 9:40 AM - 11:30 AM JST
Wed. Mar 18, 2026 12:40 AM - 2:30 AM UTC
Wed. Mar 18, 2026 12:40 AM - 2:30 AM UTC
A1456 (1456, Bldg. 14 [5F])
[A1456-2am-01]Development of an Integrated Workflow for Predicting Crystal Structures and Structural Phase Transitions
○Takuya Taniguchi Taniguchi1, Ryo Fukasawa1 (1. Waseda Univ.)
[A1456-2am-02]Theoretical Study of Hydrogen Atom Diffusion in Iron Alloys Using the Path-Integral Method
○Kazuaki Kuwahata1,2, uika koshimizu3, Yuki Oba3, Masanori Tachikawa2 (1. Institute of Science Tokyo, 2. Yokohama City University, 3. ENEOS Holdings, Inc.)
[A1456-2am-03]Simulation of the time evolution of the one-dimensional Ising model on a quantum device
○Yuki Konno1, Erik Loetstedt2, Kaoru Yamanouchi3, Tokoro Hiroko1 (1. Univ of Tsukuba, 2. RIKEN, 3. The Univ. of Tokyo)
[A1456-2am-04]Theoretical study of nonradiative deactivation process for indigo and its derivatives using nonadiabatic molecular dynamics simulation
○Rena Komoriya1, Yoshifumi Nishimura2, Takeshi Yoshikawa2,3, Shohei Yamazaki4,5, Hiromi Nakai1,2 (1. School of Advanced Science and Engineering, Waseda University, 2. Waseda Research Institute for Science and Engineering, Waseda University, 3. Faculty of Pharmaceutical Science, Toho University, 4. Graduate School of Science and Technology, Hirosaki University, 5. Faculty of Science and Technology, Hirosaki University)
[A1456-2am-05]Design of a Reactor for Generating In-Liquid Plasma for Use in Plant Factories
○Kokona Ochiai1,2, Masaya Motodate1,2, Rino Suzuki1,2, Kaede Honda2,3, Chiaki Terashima1,2,3 (1. Faculty of Science and Technology, Tokyo University of Science, 2. Research Center for Space System Innovation, Tokyo University of Science, 3. Blue Dia, Inc.)
Break
[A1456-2am-06]Theoretical study on mechanisms of N2 production from N-doped graphenes under temperature-programmed desorption analysis
○Shin Imamura1, Hiroki Uratani2, Shunsuke Shimizu3, Takeharu Yoshii3, Hirofumi Sato2,4 (1. Faculty of Engineering, Kyoto University, 2. Graduate School of Engineering, Kyoto University, 3. Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 4. Fukui Institute for Fundamental Chemistry, Kyoto University)
[A1456-2am-07]Development of structural descriptors using information theory and their application to stable structures in a reaction path network
○Tomoyuki Takahashi1, Kanami Sugiyama2,3, Hirofumi Sato2,4 (1. Faculty of Engineering, Kyoto University, 2. Graduate School of Engineering, Kyoto University, 3. National Institute of Informatics, 4. Fukui Institute for Fundamental Chemistry, Kyoto University)
[A1456-2am-08]Reaction Mechanism of Ammonia Formation Catalyzed by a Molybdenum Complex with Samarium Diiodide and Water
○Taiji Nakamura1, Kazuya Arashiba2, Asuka Konomi1,3, Hiromasa Tanaka4, Yoshiaki Nishibayashi2, Kazunari Yoshizawa1 (1. Kyoto Univ., 2. The Univ. of Tokyo, 3. Kyushu Univ., 4. Daido Univ.)
[A1456-2am-09]Elucidating the Light-Emission Mechanism of Methylene-Bridged Cycloparaphenylenes based on Nonadiabatic Molecular Dynamics Simulations
○Ryuichi Asai1, Hiroki Uratani2, Hideya Kono3, Akiko Yagi4, Kenichiro Itami3, Hirofumi Sato2,5 (1. Faculty of Engineering, Kyoto University, 2. Graduate School of Engineering, Kyoto University, 3. RIKEN Pioneering Research Institute, 4. Graduate School of Science, Nagoya University, 5. Fukui Institute for Fundamental Chemistry, Kyoto University)
[A1456-2am-10]A computational-chemical study on the effect of amorphous molecular aggregate environment on the luminescence properties of DACT-II
○Yuki Makifuchi1, Hiroki Uratani2, Hirofumi Sato2,3 (1. Faculty of Engineering, Kyoto University, 2. Graduate School of Engineering, Kyoto University, 3. Fukui Institute for Fundamental Chemistry, Kyoto University)