Session Details
[A1456-3am]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry
Thu. Mar 19, 2026 9:00 AM - 11:30 AM JST
Thu. Mar 19, 2026 12:00 AM - 2:30 AM UTC
Thu. Mar 19, 2026 12:00 AM - 2:30 AM UTC
A1456 (1456, Bldg. 14 [5F])
[A1456-3am-01]High-Accuracy Calculations of Intermolecular Interactions in Rare-Gas Atom–Diatomic Radical Anion Complexes
○Miu Ashiba1, Kazuaki Kuwahata2,1, Yoshihiro Sumiyoshi3 (1. Yokohama City University, 2. Science Tokyo, 3. Gunma University)
[A1456-3am-02]Theoretical study on the effects of substituent introduction on the energy gap between the lowest singlet and triplet states of bis-periazulenes
○Yuta Matsumoto1, Ryohei Kishi1,2,3, Kenji Okada1, Kohei Tada1,2, Yasutaka Kitagawa1,2,3,4 (1. Graduate School of Engineering Science, The Univ. of Osaka, 2. ICS-OTRI, The Univ. of Osaka, 3. QIQB, The Univ. of Osaka, 4. OTRI-Spin, The Univ. of Osaka)
[A1456-3am-03]Quantum chemical calculation on the structure and energy barrier of bond shift tautomerism in fused-ring antiaromatic molecules
○Keitaro Fukui1, Yuta Matsumoto1, Kenji Okada1, Ryohei Kishi1, Kohei Tada1, Yasutaka Kitagawa1 (1. The University of Osaka, Graduate School of Engineering Science)
[A1456-3am-04]Investigation of a fragmentation scheme for antisymmetrized product of strongly orthogonal geminals method based on geminal locality
○Shugo Shibuta1, Rei Oshima1, 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)
[A1456-3am-05]Accelerating the screening of optimal photosensitizers using information derived from virtual molecules
○Naoko Kato1, Haruki Ikemura2, Naoki Noto3, Mikito Fujinami4, Ryosuke Kojima5, Susumu Saito2,3 (1. Sch. Sci., Nagoya Univ., 2. Grad. Sch. Sci., Nagoya Univ, 3. IRCCS, Nagoya Univ., 4. WISE, Waseda Univ., 5. Kyoto Univ.)
[A1456-3am-06]Development of a Domain-Adaptive Transfer Learning Framework for Screening Organic Photosensitizers
○Haruki Ikemura1, Naoki Noto2, Rui Akiba3, Tabea Rohlfs4, Yusuke Masuda5, Yuto Sumida3, Olga García Mancheño4, Takamitsu Hosoya3, Hirohisa Ohmiya6, Masaya Sawamura5,7, Susumu Saito1,2 (1. Graduate School of Science, Nagoya University, 2. IRCCS, 3. Laboratory for Biomaterials and Bioengineering, Institute of Integrated Research, Institute of Science Tokyo, 4. Organic Chemistry Institute, University of Münster, 5. Department of Chemistry, Faculty of Science, Hokkaido University, 6. Graduate School of Engineering, Kyoto University, 7. WPI-ICReDD)
[A1456-3am-07]Photoswitchable Wnt Pathway Agonists: Molecular Docking and Dynamics Reveal Selective Binding of cis-Isomer to Frizzled Receptors
○Said Byadi1, Pavel Sidorov1, P. K. Hashim1 (1. Hokkaido University)
Break
[A1456-3am-08]Machine Learning-Driven Retention Time Prediction for High-Throughput Evaluation of Supercritical Chromatography Columns
○BALASUBRAMANIYAN SAKTHIVEL1, Sidorov Pavel1, Nagata Yuuya1 (1. Hokkaido University)
[A1456-3am-09]De novo design of EGFR tyrosine kinase inhibitors using deep reinforcement learning
○Naoko Takahashi1, Kazunori Serita2, Fumi Takahashi-Yanaga3, Shin Ishikane3, Masaki Arioka3, Takahiro Teramoto1 (1. The Univ. of Kitakyusyu, 2. WASEDA University, 3. University of Occupational and Environmental Health, Japan)
[A1456-3am-10]Construction of a Copolymer Solubility Prediction Model Using Solubility Data and Molecular Structure Information
○Kanta Hayashi1, Shogo Takasuka1, Tomoaki Takayama1,2, Yosuke Harashima1,2, Mikiya Fujii1,2,3 (1. NAIST, 2. NAIST DSC, 3.NAIST CMP)
[A1456-3am-11]Development of Flammability Prediction Techniques for Small Molecules
○Seigo Mizutani1, Keiichiro Nomura1 (1. DAIKIN INDUSTRIES, LTD.)
[A1456-3am-12]GWP Prediction Techniques for the Discovery of Low-GWP Compounds
○Yusuke Horiki1, Satoru Yoshizaki1, Seigo Mizutani1, Moe Kaneko1, Keiichiro Nomura1, Isamu Shigemoto1 (1. DAIKIN INDUSTRIES, LTD.)
[A1456-3am-13]Development of Novel Materials Enabled by the Integration of Digital Technologies and Chemistry
○Keiichiro Nomura1, Satoru Yoshizaki1, Seigo Mizutani1, Masataka Shibayama1, Kakeru Kikumasa1, Yusuke Horiki1, Isamu Shigemoto1 (1. Daikin Industries Ltd.)
[A1456-3am-14]Multicomponent Reaction Optimization with Gaussian Processes on Fragment Count Descriptors
○Philippe Gantzer1, Vitor Alcantara Fernandes1, Haruto Yamato1, Tynchtyk Amatov2, Nobuya Tsuji1, Benjamin List1,2, Pavel Sidorov1 (1. Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, 2. Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany)