発表論文リスト

=== 2020-2025 ===

・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, e202401080 (7 pages) (2024).

・Parameter Optimization Method in Multidimensional Umbrella Sampling, Y.Mitsuta, T.Asada, J.Chem.Theo.Comput., 6531-6548 (2024).

・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).

・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).

=== 2015-2019 ===
・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).

・Spin-Orbit Coupling Analyses of the Phosphorescence: The Effects of Cyclometalated Ligand Replacement in Ir(ppy)3 with Various bpy Ligands to Blue Phosphorescence, S.Koseki, S.Yagi, H.Yoshinaga, T.Asada, T.Matsushita, RCS Advances, 6, 65020-65030 (2016).

・Amorphous Solid Simulation and Trial Fabrication of the Organic Field-Effect Transistor of Tetrathienonaphthalenes Prepared by Using Microflow Photochemical Reactions; A Theoretical Calculation-Inspired Investigation, Yamamoto, Atsushi; Matsui, Yasunori; Asada, Toshio; Kumeda, Motoki; Takagi, Kenichiro; Suenaga, Yu; Nagae, Kunihiko; Ohta, Eisuke; Sato, Hiroyasu; Koseki, Shiro; Naito, Hiroyoshi; Ikeda, Hiroshi, J.Org.Chem.,81, 3168-3176 (2016).

・Efficient approach to include molecular polarizations using charge and atom dipole response kernels to calculate free energy gradients in QM/MM scheme , T.Asada,K.Ando,K.Sakurai,S.Koseki,M.Nagaoka, Phys.Chem.Chem.Phys.,17, 26955 ・? 26968 (2015).

・Spin-Orbit Coupling Analyses on Phosphorescent Processes in Ir(Zppy)3 (Z = NH2, NO2 and CN), H.Yoshinaga,T.Asada,S.Koseki, RSC Adv., 5, 35760-35772 (2015)

・Efficient approach to obtain free energy gradient using QM/MM MD simulation, T.Asada,K.Ando,S.Koseki, AIP Conf. Proc., 1702, 090005 (2015).

・Synthesis of Double Helicene by Palladium Catalyzed Cross-Coupling Reaction: Structure and Physical Properties, H.Kashiwara, ; T.Asada; K.Kamikawa, Chem.Eur.J., 21, 1-6 (2015).

=== 2010-2014 ===
・Theoretical analyses on phosphorescent processes in Pt(thpy)2 and its derivatives, J.Phys.Chem.C, S.Koseki, Y.Kagita, S.Matsumoto, T.Asada, S.Yagi, H.Nakazumi, 118 ,15412?15421 (2014).

・Theoretical Investigation of the Reaction Mechanism of ClONO2 + HCl → HNO3 + Cl2 on (H2O)n (n = 0-3) Cluster, T.Asada, T.Okajima, S.Koseki, J.Phys.Chem.A, 117, 7928-7938 (2013)

・Spin-Orbit Coupling Analyses of the Geometrical Effects on Phosphorescence in Ir(ppy)3 and Its Derivatives, S.Koseki, N.Kamata, T.Asada, S.Yagi, H.Nakazumi, T.Matsushita, J.Phys.Chem.C, 117, 5314 (2013).

・QM/MM investigation on the degradation mechanism of the electron transporting layer, T.Asada, K.Ohta, T.Matsushita and S.Koseki, Theo.Chem.Acc., 130, 439-448 (2011).

・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).

=== 2005-2009 ===
・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).

・Tetra-Hydrides of the Third-Row Transition Elements: Spin-Orbit Coupling Effects on Geometrical Deformation in WH4 and OsH4, T.Hisashima, T.Matsushita, T.Asada, and S.Koseki, Theo.Chem.Acc., 120, 85-94, (2008).

・Theoretical study of environmental effects for proton transfer reaction through the peptide bond in a model system, T.Asada, T.Takahashi, S.Koseki, Theo.Chem.Acc.,120, 263-271 (2008).

・Relativistic Study on Emission Mechanism in Tris(2-phenylpyridine)iridium, T.Matsushita, T.Asada, and S.Koseki, J.Phys.Chem.C., 111, 6897-6903 (2007).

・Relativistic Study on Emission Mechanism in Paraddium and Platinum Complexes, T.Matsushita, T.Asada, and S.Koseki, J.Phys.Chem.A, 110, 13295 (2006).

・Theoretical Investigation of Structures and Proton Transfer in Hydrated Ammonia Hydrogen Chloride Clusters, T.Asada, S.Takitani, and S.Koseki, J.Phys.Chem.A,, 109, 1821-1827 (2005).

=== 2000-2004 ===
・Molecular dynamics simulation study of the negative correlation in antibody AZ28 catalyzed oxy-Cope rearrangement, T.Asada, H.Gouda, and Peter A. Kollman, J.Am.Chem.Soc,, 124, 12535-12542 (2002).

・Simulation study of proton transfer for N2H7+ cluster by classical ab initio and quantum wave packet dynamics, T.Asada, H.Haraguchi, and K.Kitaura., J.Phys.Chem.A., 105, 7423-7428 (2001).

・Vibrational assignments of lithium alkyl carbonate and lithium alkoxide in the infrared spectra: an ab initio MO study, S.Matsuta, T.Asada, and K.Kitaura, J.Electrochem.Soc., 147, 1695-1702 (2000).

=== 1992-1999 ===
・Fragment Molecular Orbital Method: An Approximate Computational Method for Large Molecule, K.Kitaura, E.Ikeo, T.Asada, T.Nakano, and M.Uebayashi , Chem.Phys.Lett., 313, 701-706 (1999).

・Pair interaction molecular orbital method: an approximate computational method for molecular interactions, K.Kitaura, T.Sawai, T.Asada, T.Nakano, and M.Uebayashi , Chem.Phys.Lett., 312, 319-324 (1999).

・Ab Initio MO Study of the Flavin Catalyzed Dehydrogenation Reaction of Glycine ? PTC driving Hydride Transfer Mechanism, K.Nishimoto, K.Higashimura, and T.Asada, Theo Chem Acc, 102, 355-365 (1999).

・Structures of Cl-CH3Cl(H2O)n (n=0,1,2) cluster at room temperature from Monte Carlo samplings using the ab initio MO method, T.Asada, N.Kato, and K.Kitaura, J.Mol.Struct.(Theochem), 461-462, 493-502 (1999).

・Hybrid Procedure of Ab Initio Molecular Orbital (MO) and Monte Carlo Samplings; Application to Cluster B+(H2O), H.Watanabe and T.Asada, Phys.Chem., 237, 81-90 (1998).

・Theoretical Prediction of Intracluster Reactions of B+(H2O)2 and B+(H2O)3: Hybrid Procedure of Ab Initio MO Calculations and Monte Calro Samplings., H.Watanabe, T.Asada, and S.Iwata, Bull.Chem.Soc.Jpn., 70, 2619-2629 (1997).

・Hybrid procedure of ab initio molecular orbital calculation and Monte Carlo simulation for studying the intracluster reactions: Applications to Mg+(H2O)n (n=1~4), T.Asada and S.Iwata, Chem.Phys.Lett., 260, 1-6 (1996).

・Structural Features for Hydrated CN- Clusters at Room Temperature, T.Ikeda, K.Nishimoto and T.Asada, Chem.Phys.Lett., 248, 329-335 (1996).

・Monte Carlo Simulations of M+Cl-(H2O)n (M=Li,Na) Clusters ? Structure, Fluctuations, and Possible Dissolving Mechanism, T.Asada and K.Nishimoto, J.Mol.Simul., 16, 307-319 (1996).

・Melting Phenomena of Cl-(H2O)2 Clusters, T.Asada, K.Nishimoto, and K.Kitaura, J.Mol.Struct.(Theochem), 310, 149-153 (1994).

・Theoretical Study on Binding Enthalpies and Pupulations of Isomers of Cl-(H2O)n Clusters at Room Temperature, T.Asada, K.Nishimoto, and K.Kitaura, J.Phys.Chem., 97, 7724-7729 (1993).

・Structure and Dynamics of Cluster, T.Asada and K.Nishimoto, Chemistry, 47, (1992).