Exploring the Reaction Paths on the Potential Energy Surfaces of the S1 and T1 States in Methylenecyclopropane, S.Koseki, M.Haruta, N.Sawada, T.Asada, Photochemistry and Photobiology, 97, 126-135 (2021).
Theoretical Examination of Plausible Reaction Process for Stereoselective Synthesis of Hexapole Helicene via a Palladium-Catalyzed [2+2+2] Cyclotrimerization of [5]Helicenyl Aryne, T.Hosokawa, T.Asada, K.Kamikawa, J.Phys.Chem.A, 124, 652-661 (2020).
Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements:Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods, S.Koseki, N.Matsunaga, T.Asada, M.Schmidt, M.Gordon, J.Phys.Chem.A, 123, 2325-2339(2019).
Computational approach for molecular design using free energy contribution analysis, T.Asada, B.Pradipta and S.Koseki, AIP Proc., 2040, 020016 (2018).
An improved reaction path optimization method using a chain of conformations, T.Asada, N.Sawada, T.Nishikawa, and S.Koseki, Chem.Phys.Lett., 699, 255-260 (2018).
Simulation study of hole mobility in the amorphous phase of organic molecules, T. Asada and S.Koseki, Org.Elec., 53, 141-150 (2018) .
Effects of the Alkyl Substituents on the Organic Thin Film Transistor Characteristics of Thiophenefused Naphthalenes: Molecular Simulation, Synthesis, and Device Characterization, Motoki Kumeda, Atsushi Yamamoto, Toshio Asada, Yasunori Matsui, Kenichiro Takagi, Yu Suenaga, Kunihiko Nagae, Eisuke Ohta, Takuya Ogaki, Hiroyoshi Naito, Shiro Koseki and Hiroshi Ikeda, J. Jpn. Soc. Colour Mater., 90，233-237 (2017).
Understanding the structure and hydrogen bonding network of (H2O)32 and (H2O)33: an improved Monte Carlo Temperature Basin Paving (MCTBP) method and Quantum Theory of Atoms in Molecules (QTAIM) analysis, Rakshit Avijit, Takamasa Yamaguchi, Toshio Asada, Pradipta Bandyopadhyay, RCS Advances, 7, 18401-18417 (2017).
Numerical Estimation of the Pseudo-Jahn-Teller Effect Using Non-Adiabatic Coupling Integrals in Monocyclic and Bicyclic Conjugated Molecules, Shiro Koseki, Toyota Azumao, Takashi Muramatsu, Toshio Asada, Nikita Matsunaga, J.Phys.Chem.A, 120, 10207-10215 (2016).
Free Energy Contribution Analysis using Response Kernel Approximation: Insights into the Acylation Reaction for beta–lactamase, T.Asada, K.Ando, P.Bandyopadhyay, S.Koseki, J.Phys.Chem.B, 120, 9338-9346 (2016).