Machine Learning-Inspired Molecular Design, Divergent Syntheses, and X-ray Analyses of Dithienobenzothiazole-Based Semiconductors Controlled by S•••N and S•••S Interactions, T.Ogaki, Y.Matsui, H.Okamoto, N.Nishida, H.Sato, T.Asada, H.Naito, H.Ikeda, Chemistry: A European Journal, 30, e202401080 (2024).
Parameter Optimization Method in Multidimensional Umbrella Sampling, Y.Mitsuta, T.Asada, J. Chem. Theory Comput. 2024, 20, 15, 6531–6548
Computational investigation of the inhibition reaction on the free energy surface between SARS-CoV-2 Mpro and N3, *Toshio Asada, Ryota Ozawa, Yuki Mitsuta, AIP Conf. Proc. 3030, 020010 (4 pages) (2024).
Computational Approach for Molecular Design of Small Organic Molecules with High Hole Mobilities in Amorphous Phase using Random Forest Technique and Computer Simulation Method, K.Nakaguro, Y.Mitsuta, S.Koseki, T.Oshiyama, *T.Asada, Bull. Chem. Soc. Jpn. 96, 1099 (2023) DOI:10.1246/bcsj.20230130 (2023).
Nudged Elastic Stiffness Band Method: A Method to Solve Kinks Problem of React Paths, J.Comp.Chem., *Y.Mitsuta and T.Asada, 44, 1884-1897 (2023).
Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute, Y.Mitsuta, T.Asada, Y.Shigeta, Phys.Chem.Chem.Phys., 24, 26070-26082 (2022).
Curvature-Weighted Nudged Elastic Band Method Using the Riemann Curvature, Y.Mitsuta and T.Asada, J.Comp.Chem., 44, 662-669 (2023).
Theoretical Design of Blue-Color Phosphorescent Complexes for Organic Light Emitting Diodes: Emission Intensities and Non-Radiative Transition Rate Constants in Ir(ppy)2(acac) Derivatives, S.Koseki, M.Yoshii, T.Asada, Y.Fujimura, T.Matsushita, S.Yagi, J.Phys.Chem.A, 125, 10604-10614 (2021).
計算機シミュレーションと機械学習による高効率有機ホール輸送材料の設計(2021.7)、麻田俊雄、マテリアルズインフォマティクスのためのデータ作成とその解析、応用事例、ISBN:978-4-86104-854-8、技術情報協会
Climbing end image algorithm to locate transition states, T.Asada, N.Sawada, M.Haruta, S.Koseki, Chemical Physics Letters, 775, 138658(6 pages) (2021).