“Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: Application to Isomerization Process of Glycine in Aqueous Solution, Norio Takenaka, Yukichi Kitamura, Yoshiyuki Koyano, Toshio Asada, and Masataka Nagaoka, Theo.Chem.Acc., 130, 215-226 (2011).
“Toward a New Approach for Determination of Solute’s Charge Distribition to Analyze Interatomic Electrostatic Interactions in QM/MM Simulations”, K.Yamada, Y.Koyano, T.Okamoto, T.Asada, N.Koga, and M.Nagaoka, J.Comp.Chem, 32, 3092-3104 (2011).
“A Minimal Implementation of the AMBER-GAUSSIAN Interface for Ab Initio QM/MM-MD Simulation”, T.Okamoto, K.Yamada, Y.Koyano, T.Asada, N.Koga, M.Nagaoka, J.Comp.Chem., 32, 932-942 (2011).
“Ab initio electron correlation studies of the intracluster reaction NO+(H2O)n –> H3O+(H2O)n-2(HONO) at n=4 and 5, T.Asada, S.Koseki and M.Nagaoka, Phys.Chem.Chem.Phys., 13, 1590-1596 (2011).
“Tetra-hydrides of Third-Row Transition Elements: Spin-Orbit Coupling Effects on the Stability of Rhenium Tetra-hydride, S.Koseki, T.Hisashima, T.Asada, A.Toyota, and N.Matsunaga, J.Chem.Phys., 133,174112-174120 (2010).
“Spin-Orbit Coupling Effects in Di-hydrides of Third-Row Transition Elements II. Interplay of nonadiabatic coupling in the dissociation path of rhenium dihydride”, S.Koseki, N.Shimakura, Y.Fujimura, T.Asada, and H.Kono, J.Chem.Phys., 131, 44122-44129 (2009).
“Theoretical Study on the Absorption Spectra of fac-Ir(ppy)3 in the Amorphous Phase of Organic Electro-Luminescent Devices”, T.Asada, S.Hamamura, T.Matsushita, and S.Koseki, Res.Chem.Int., 35, 851-863 (2009).
“Simulation Study of Interactions and Reactivities between NADH Cytochrom b5 Reductase and Cytochrome b5”, T.Asada, S.Nagase, K.Nishimoto, and S.Koseki. J.Mol.Liq., 147, 139-144 (2009).
“Theoretical Study on Phosphorescent Materials for Organic Electro-Luminescent Devices”, S.Koseki, T.Asada, and T.Matsushita, J.Comp.Theo.Nanoscience, 6, 1352-1360 (2009).
“Molecular dynamics simulation study on stabilities and reactivities of NADH cytochrom b5 reductase”, T.Asada, S.Nagase, K.Nishimoto, and S.Koseki., J.Phys.Chem.B., 112, 5718-5727(2008).