Session Details
[P2-3pm]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry
Thu. Mar 19, 2026 1:00 PM - 2:30 PM JST
Thu. Mar 19, 2026 4:00 AM - 5:30 AM UTC
Thu. Mar 19, 2026 4:00 AM - 5:30 AM UTC
Poster Site-2 (Arena, Sports Hall [1F])
[P2-3pm-01]Ionization pressure of a hydrogen atom in a box calculated with the atomic orbital derived from the Jacobi weight function
○Shigeru Ishikawa1 (1. Tokai University)
[P2-3pm-02]Theoretical analysis on circular dichroism and circularly polarized luminescence properties of oxaza[7]dehydrohelicene derivatives
○Yusuke Sugenami1, Mikito Fujinami2, Mohamed S. H. Salem3,4, Shinobu Takizawa3, Hiromi Nakai1,2 (1. School of Advanced Science and Engineering, Waseda University, 2. Waseda Research Institute for Science and Engineering, Waseda University, 3. SANKEN, The University of Osaka, 4. Suez Canal University, Egypt)
[P2-3pm-03]Quantum chemical study on the fluorescence emission mechanism of rhodamines
○CHANGBANG LONG1, YAGI KIYOSHI1 (1. Univ. of Tsukuba)
[P2-3pm-04]Analysis of polarizability and Raman intensity of toluene by natural perturbation orbitals.
○Nozomi Kawamata1, Yoshihiro Yamakita2 (1. School of Informatics and Engineering, University of Electro-Communications, 2. Graduate School of Informatics and Engineering, University of Electro-Communications)
[P2-3pm-05]Deuterium isotope effects in the caffeine metabolism reaction investigated using multi-component density functional theory calculations
○Mebuki Fujitsuka1, Hironao Sajiki2, Keiko Maekawa3, Masanori Tachikawa4, Taro Udagawa1 (1. Gifu University, 2. Aichi Institute of Technology, 3. Doshisha Women's College of Liberal Arts, 4. Yokohama City University)
[P2-3pm-06]Theoretical study on the mechanisms of ene reaction between 1,3,5-trimethoxybenzene and N-methyl maleimide under acid catalysis in toluene
○Chizuru Muguruma1, Nobuaki Koga2 (1. Chukyo University, 2. Nagoya University)
[P2-3pm-07]Mechanism Study of Nickel-Catalyzed Kinetic Resolution [2+2+2] Cycloaddition of Racemic Pyridine-Containing alkyne-tethered nitriles to Enantioenriched Spiropyridines
○Yuqing Zheng1,2, Min Gao1, Wenbo Liu2 (1. Hokkaido University, 2. Wuhan University)
[P2-3pm-08]Anisotropic diffusion of hydrogen atoms on Ru(S)[15(001)x2(100)]
Koutaro Matsuda1, ○Takehiko Sasaki1, Yiping Chen1, Bo Thomsen2, Motoyuki Shiga2 (1. The University of Tokyo, 2. Japan Atomic Energy Agency)
[P2-3pm-09]Quantum Chemical Evaluation of Competing Branching Pathways in the Polycyclization of Allene-Type Zerumbone
○Noriko Tsuchida1, Aoi Nakamura2, Takashi Kitayama2 (1. Saitama Med. Univ., 2. Graduate School of Agriculture, Kindai Univ.)
[P2-3pm-10]Theoretical Analysis of the Temperature Dependence of Hyperfine Coupling Constants in Muoniated Ethyl Radical
○Nanako Uchida1, Kazuaki Kuwahata2, Tomomi Shimazaki3, Masanori Tachikawa3 (1. School of Science ,Yokohama City University, 2. Graduate Major in Materials and Information Sciences, Institute of Science Tokyo, 3. Graduate School of Nanobioscience ,Yokohama City University)
[P2-3pm-11]Theoretical analysis of the nuclear quantum effects on O-H…p interaction in H3O+…acetylene using path integral molecular dynamics simulation.
○Masanari Natsume1, Hisanobu Ito1, Hikaru Tanaka2, Kazuaki Kuwahata3, Masanori Tachikawa4, Taro Udagawa2 (1. Graduate School of Natural Science and Technology, Gifu University, 2. Faculty of Engineering, Department of Chemistry and Biomolecular Science, Gifu University, 3. Academy for Convergence of Materials and Informatics, Institute of Science Tokyo, 4. Graduate School of NanobioScience, Yokohama City University)
[P2-3pm-12]Exploration of C3H4O2 Isomer Networks and Ring-Strain Relaxation
○Takeru Mori1, Yoshiki Ueda2, Hideo Yamakado1,2 (1. Faculty of Systems Engineering, Wakayama University, 2. Graduate School of Systems Engineering, Wakayama University)
[P2-3pm-13]Structural analysis of polyethylene/nylon 6 adhesive interfaces using molecular simulations
○Naoki Takao1, Kentaro Matsumoto1, Kazuki Mita2, Yohei Nakanishi3 (1. Nagoya Univ., 2. CROSS, 3. Kyoto Univ.)
[P2-3pm-14]A theoretical approach to the counter-ion effect on the formation of peptide-Ni(II) giant macrocyclic complexes
○Kaori Ueno Noto1, Ryosuke Miyake2 (1. Kitasato University , 2. Ochanomizu University)
[P2-3pm-15]Study of Protein–Peptide Interactions Using Implicit-Solvent Molecular Dynamics Simulations
○Kazuki Matsumoto1, Tadashi Ando1 (1. Tokyo University of Science)
[P2-3pm-16]Enhancing ATP Molecular Dynamics Simulations through Force Field Refinement
○Yusuke Arai1, Rinto Baba1, Tadashi Ando1 (1. Tokyo University of Science)
[P2-3pm-17]Theoretical Analysis of Nonadiabatic Photodissociation Dynamics of Morpholine in the Gas Phase
○Hiroyo Araiso1, Shinkoh Nanbu2 (1. Sophia Univ. Graduate School of Science and Technology., 2. Sophia Univ. Faculty of Science and Technology.)
[P2-3pm-18]Developing Simulation Methods for Investigating Wear Mechanisms of Organic Films
○Kakeru Kikumasa1, Yasukaze Nishimura2, Hitoshi Washizu2,3, Ryo Omori1, Mitsutaka Goto1, Keiichiro Nomura1, Isamu Shigemoto1 (1. DAIKIN INDUSTRIES, LTD., 2. Univ. of Hyogo, 3. Computational Science Lab.)
[P2-3pm-19]Crystal Structure Search of SrO Using a Generalized Hypersphere Search Method Based on Packing Fraction
○Kennichi Tomoe1, Yoshiki Ueda1, Yuuki Midoro1, Takuto Oki1, Hideo Yamakado1,2 (1. Graduate School of Systems Engineering, Wakayama University, 2. Faculty of Systems Engineering, Wakayama University)
[P2-3pm-20]Quantum diffusion process of hydrogen atoms on Ru(001)
○Yiping Chen1, Kotaro Matsuda1, Takehiko Sasaki1, Bo Thomsen2, Motoyuki Shiga2 (1. The University of Tokyo, 2. Japan Atomic Energy Agency)
[P2-3pm-21]Generative AI-Driven Comprehensive Dynamic Structural Analysis of Histamine H3 Receptor Mutants
○Kanon Sugahara1, Yoshio Minemura1, Tadashi Ando1, Mitsunori Shiroishi1 (1. Tokyo University of Science)
[P2-3pm-22]SHAP-based Knowledge Transfer across Different Property Domains for Polymer Property Prediction
○Takuya Ehiro1, Akiko Nakahashi1 (1. Osaka Research Institute of Industrial Science and Technology)
[P2-3pm-23]Interpretable Feature Extraction from NMR Spectra via Variable Selection and Peak Deconvolution
○KAORU Mikayama1, Yuko Kawanami1, Kenichi Shinmei1, Yasunari Kusaka1 (1. Sekisui Chemical Co. Ltd.)
[P2-3pm-24]Impact of Scaling Laws in Chemical Language Models on Organic Molecular Property Prediction
○Tatsuya Sagawa1,3, Ryosuke Kojima2,3 (1. Graduate School of Pharmaceutical Sciences, Kyoto University, 2. Graduate School of Medicine, Kyoto University, 3. RIKEN)
[P2-3pm-25]Study on magnetic property optimization using machine learning in Prussian Blue Analogues
○Tomoki Sakai1, Hiroko Tokoro1 (1. University of Tsukuba)
[P2-3pm-26]Exploring high-refractive-index molecules using machine learning based on electrostatic potential
○Fukashi Matsumoto1, Shuhei Sumino1, Takatoshi Ito1, Toshiyuki Iwai1 (1. Osaka Research Institute of Industrial Science and Technology)
[P2-3pm-27]Bayesian optimization of reaction conditions using large-scale pretrained chemical reaction models
○Kazumasa Okamoto1,2, Tatsuya Sagawa1,2, Ryosuke Kojima1,2 (1. Kyoto University, 2. RIKEN)
[P2-3pm-28]Development of a Comprehensive Structure-Driven Classification Framework for Nitrosamine Screening and Identification
○Jing Yan Chen1 (1. Chung Shan Medical University)
[P2-3pm-29]Gaussian Process Regression Incorporating Correlation Structures between Explanatory Variables
○Keigo Oishi1 (1. NIPPON SHOKUBAI CO.,LTD.)
[P2-3pm-30]Machine-Learning for Analyzing Relationship between HOMO Levels and Functional Groups in Aromatics and Its Application to Design of Redox Potentials of Conductive Polymers
○Yokuto Haze1, Tomoaki Takayama1,2, Shogo Takasuka1, Yosuke Harashima1,2, Mikiya Fujii1,2,3 (1. Nara Institute of Science and Technology, 2. DSC, Nara Institute of Science and Technology, 3. CMP, Nara Institute of Science and Technology)
[P2-3pm-31]Considerations on the Application of Attention and Transformer Models in Chemistry-Related Research in the AI Era
○Kohtaro Yuta1 (1. In Silico Data, Ltd.)
[P2-3pm-32]Searching for structural isomers of acetonitrile monomolecules and dimers
○Hijiri Okunaka1, Yoshiki Ueda1, Hideo Yamakado1,2 (1. Graduate School of Systems Engineering, Wakayama University, 2. Faculty of Systems Engineering, Wakayama University)
[P2-3pm-33]Applying the Generalized Hypersphere Search Method to objective functions approximated by deep learning
○Issei Shimoyamada1, Yoshiki Ueda2, Hideo Yamakado1,2 (1. Faculty of Systems Engineering, Wakayama University, 2. Graduate School of Systems Engineering, Wakayama University)
[P2-3pm-34]Search for methanesulfinic acid (CH3SO2H) isomers and reaction pathways
○Haruki Tajiri1, Yoshiki Ueda1, Hideo Yamakado1,2 (1.Wakayama University Graduate School of Systems Engineering, 2.Wakayama University Facultyof Systems Engineering)