- 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, accepted (2024).
- Parameter Optimization Method in Multidimensional Umbrella Sampling, Y.Mitsuta, T.Asada, Manuscript No.: ct-2024-002822 (10.1021/acs.jctc.4c00282)
- 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).