Session Details
[[PA]-2am]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry
Thu. Mar 27, 2025 10:00 AM - 11:30 AM JST
Thu. Mar 27, 2025 1:00 AM - 2:30 AM UTC
Thu. Mar 27, 2025 1:00 AM - 2:30 AM UTC
Poster Site A(4001, Bldg. 4, Area 4 [B1F])
[[PA]-2am-01]Hierarchical Bayesian Statistical Analysis of Polyimide Particle Size Data with Missing Values
○Takuya Ehiro1, Akiko Nakahashi1 (1. Osaka Research Institute of Industrial Science and Technology)
[[PA]-2am-02]Exploration of ammonia synthesis catalysts using machine learning force fields
○Michiharu Nakano1, Ryosuke Ohashi2, Hisao Kato1, Makoto Saito1 (1. Toyota Motor Corporation, 2. Intelligent Vision & Image Systems)
[[PA]-2am-03]Prediction of Resin Chemical Resistance Using a Multitask Machine Learning Model for Application in Semiconductor Cleaning Equipment
○Mitsuru Yambe1, Shogo Kunieda1, Takeru Nakamura1, Yosuke Hanawa1, Hitoshi Kamijima2, Toshiaki Shintani2, Takuma Mitamura2, Yoshihiro Hayashi3, Ryo Yoshida3 (1. SCREEN Holdings Co., Ltd., 2. Research Institute of Systems Planning. Inc., 3. The Institute of Statistical Mathematics)
[[PA]-2am-04]Development of a Machine Learning Model to Predict the Absorption Maxima of BODIPYs Using Molecular Descriptors
○Yuuya Inou1, Masamichi Yasui1, Takayoshi Arai1 (1. Chiba University)
[[PA]-2am-05]Sim2Real transfer learning for catalyst activity prediction
○Yuta Yahagi1,2, Kiichi Obuchi1,2, Fumihiko Kosaka2, Kota Matsui3 (1. NEC Corporation, 2. AIST, 3. Nagoya University)
[[PA]-2am-06]Application of fragmentation method to versatile atomistic simulator Matlantis for large-scale systems
○Rei Oshima1, Mikito Fujinami2, Yuya Nakajima3, Hiromi Nakai1,2 (1. Department of Chemistry and Biochemistry, Graduate School of Advanced Science and Engineering, Waseda University, 2. Waseda Research Institute for Science and Engineering, Waseda University, 3. ENEOS Corporation)
[[PA]-2am-07]Confidentiality Verification for Application of Data Assimilation Methods to Physical Data Sharing
○Shinnosuke Eto1, Yosuke Harashima1,2, Tomoaki Takayama1,2, Shogo Takasuka1, Mikiya Fujii1,2,3 (1. NAIST, 2. NAIST DSC, 3. NAIST CMP)
[[PA]-2am-08]Construction of an interpretable data assimilation framework for predicting band gaps in perovskite photocatalyst compounds
○Shuan Shinkawa1, Yousuke Harashima1,2, Tomoaki Takayama1,2, Shogo Takasuka1, Hiroki Kotaka4, Hiroki Iriguchi4, Mikiya Fujii1,2,3 (1. NAIST, 2. NAIST DSC, 3. NAIST CMP, 4. ENEOS Corporation)
[[PA]-2am-09]Crystal structure prediction of organic molecules using generalized scaled hypersphere search method focusing on packing fraction
○Yoshiki Ueda1, Takuto Oki1, Yuuki Midoro1, Hideo Yamakado1,2 (1. Graduate School of Systems Engineering, Wakayama Univ., 2. Faculty of Systems Engineering, Wakayama Univ.)
[[PA]-2am-10]Scaled Schrödinger equation, ESF and SAC-CI combined theory: Application
○Yusaku Ihara Kurokawa1, Hiroyuki Nakashima1, Hiroshi Nakatsuji1 (1. Quantum Chemistry Research Institute)
[[PA]-2am-11]Utilization of Automated Reactor System and Information Science to Improve the Efficiency of Organic Synthesis
○Kazushi Hayashi1, Takuya Yamagata1, Munenori Inoue1 (1. SCRI)
[[PA]-2am-12]Vibronic structure and vibronic coupling density analysis in absorption and emission spectra
○Tohru Sato1, Motoyuki Uejima2 (1. Kyoto University, 2. MOLFEX, Inc.)
[[PA]-2am-13]Molecular Understanding of Catechol Adsorption on a γ-Alumina Surface.
○AMIT SHRESTHA1, KAZUNARI YOSHIZAWA2, YOSHIHITO SHIOTA1, KEIJI TANAKA1 (1. Kyushu University, 2. Kyoto University)
[[PA]-2am-14]Material Property Prediction with Graph Neural Networks on Semi-Structured Data
○Takuma Kikutsuji1, Mari Daichi1, Masahiro Kitabata1 (1. Toray Industries, Inc.)
[[PA]-2am-15]Analysis of Structure and Dynamics of Protein-Nanodisc Complexes Using Molecular Dynamics Simulations
○Sara Inoue1, Takaharu Mori1 (1. Tokyo Univ. of Science)
[[PA]-2am-16]Molecular dynamics simulations of antagonist binding to the human histamine receptor H3R
○Morihiro Iwata1, Hiroto Nishiwaki1, Thubasa Ito1, Tadashi Ando1, Mitsunori Shiroishi1 (1. Tokyo Univ. of Science)
[[PA]-2am-17]Assessment of RNA force fields in molecular dynamics simulations with implicit solvent model
○Maika Ikeda1, Yugo Hatano1, Tadashi Ando1 (1. Tokyo Univ. of Science)
[[PA]-2am-18]Protein-peptide bindings studied by molecular dynamics simulations with implicit solvent model
○Kazuki Matsumoto1, Naoya Ashikaga1, Yun Guan Kang1, Tadashi Ando1 (1. Tokyo Univ. of Science)
[[PA]-2am-19]On the helical propensities of amino acids in generalized Born implicit solvent model
○Shinnosuke Kawai1, Ryota Nakamura1, Tadashi Ando1 (1. Tokyo University of Socience)
[[PA]-2am-20]Improvement of force field parameters for ATP
○Rinto Baba1, Yusuke Arai1, Tadashi Ando1 (1. Tokyo Univ. of Science)
[[PA]-2am-21]Theoretical study on regioselective bromination of zerumbone
○Noriko Tsuchida1, Ryoto Takahashi2, Takashi Kitayama2 (1. Saitama Med. Univ., 2. Graduate School of Agriculture, Kindai Univ.)
[[PA]-2am-22]Theoretical studies on the reaction mechanism of 1,4-addition of 1,3,5-trimethoxybenzene to α,β-unsaturated carbonyl compounds in toluene
○Chizuru Muguruma1, Nobuaki Koga2 (1. Chukyo University, 2. Nagoya University)
[[PA]-2am-23]Theoretical study on an enzymatic reaction of the hammerhead ribozyme
○Ayaka Matsuyama1, Masahiko Taguchi2, Shigehiko Hayashi1 (1. Grad. Sch. Sci., Kyoto Univ., 2. IMRAM, Tohoku Univ.)
[[PA]-2am-24]Analysis of the reaction mechanism of gold(I)-catalyzed [2+2]/[3+2] cycloaddition reactions using density functional theory
○Natusmi Watanabe1, Daisuke Miyazaki1, Kohei Fuchibe1, Toru Matsui1 (1. University of Tsukuba)
[[PA]-2am-25]Theoretical study on the effect of chiral ion pairs in catalytic propargylic substitution reactions
○Hiroya Yokoyama1, Takeshi Yoshikawa1, Ken Sakata1 (1. Toho University)
[[PA]-2am-26]Exploration of Na super ionic conductor-type solid electrolytes with low environmental risk and high ionic conductivity with density functional tight-binding molecular dynamics.
○Izumi Fujikawa1, Hiromi Nakai1,2, Aditya Wibawa Sakti1,3 (1. School of Advanced Science and Engineering, Waseda University, 2. Waseda Research Institute for Science and Engineering, Waseda University, 3. Global Centre for Science and Engineering, Waseda University)
[[PA]-2am-27]Density Function Theory (DFT) study on ligand candidates for cobalt catalysts to optimize branching selectivity and esterification in the carbonylative polymerization of undecenol
○Cedric Purwanto1, Aditya Wibawa Sakti1, Nova Pratiwi Indriyani2 (1. Waseda University, 2. Bandung Institute of Technology)
[[PA]-2am-28]Development of Machine Learning Force Field for Investigating Na-ion Diffusion in Na(3+y)V2(PO4)3-y(SiO4)y Cathode Material
○Naoshi Kitamura1, Hiromi Nakai1,2, Aditya Wibawa Sakti1,3 (1. School of Advanced Science and Engineering, Waseda University, 2. Waseda Research Institute for Science and Engineering, Waseda University, 3. Global Center for Science and Engineering, Waseda University)
[[PA]-2am-29]Proposal for a quantum bit using a carbon dioxide molecule enclosed in a hydrocarbon cubic cage
○Shigeru Ishikawa1 (1. Tokai University)
[[PA]-2am-30]Metal Atom Substitution Effect on Raman Scattering Enhancement of Metal Atom-Encapsulated Graphitic Carbon Nitride
○Taichi Kiuchi1, Musashi Fujishima1 (1. Kindai Univ.)
[[PA]-2am-31]Theoretical studies on supporting protein effects in iron-oxo porphyrin complex in P450 enzyme.
○Mizuki Otsuka1, Takashi Kawakami1,2, Shusuke Yamanaka1, Mitsutaka Okumura1 (1. Osaka University, 2. RIKEN)
[[PA]-2am-32]A theoretical study on the multivalent interaction between verotoxin and its ligands
○Kaori Ueno Noto1 (1. Kitasato University)
[[PA]-2am-33]Construction of a dataset of chemical structures for chemicals used in the workplace
○Yuko Ogata1, Kenya YAMAMOTO1 (1. National Institute of Occupational Safety and Health, Japan)
[[PA]-2am-34]Chiral analysis of single crystals of sodium chlorate using deep learning
○Shogo Yoshioka1, Ryusei Oketani2, Ichiro Hisaki2 (1. School of Engineering Science, Osaka University, 2. Graduate School of Engineering Science, Osaka University)