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Associate Professor
麻田 俊雄
Toshio ASADA
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大阪府立大学大学院 理学系研究科 分子科学専攻
Department of Chemistry, Graduate School of Science, Osaka Prefecture University
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Keywords
Theoretical and computational chemistry: quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation, reaction path optimization on the free energy surface, extended response kernel approach, quantum effect of nuclear motion, charge transfer, redox potential
Employment History
1995 Assistant, Basic Research Center for the Organic Chemistry, Kyushu University, The fellowships of the Institute for Molecular Science, Okazaki National Research Institutes
1996 Research Associate, College of Integrated Arts and Sciences, Osaka Prefecture University
2001 Visiting Scholar of the University of California San Francisco, San Francisco, CA
2005 Assistant Proffessor, School of Science, Osaka Prefecture University
2006 Associate Professor, School of Science, Osaka Prefecture University

Honors
1993 The fellowships of the Japan Society for the Promotion of Science for Japan Junior Scientists
Research Summary
Most of the important reactions are occurred in the molecular assembly such as solution or proteins. I have developed computational approaches to investigate reaction mechanisms in small clusters, solution, biomolecules, and electronic devices. Recently novel response kernel approximations based on induced atomic dipole moments are proposed instead of conventional expensive QM/MM calculations. These approaches can provide reliable energies of the system and their gradients to perform the free energy gradient calculation in conjunction with the nudged elastic band method.
Selected Publications
  1. 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)
  2. 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, N. Takenaka, Y. Kitamura, Y. Koyano, T. Asada, and M. Nagaoka, Theo. Chem. Acc., 130, 215-226 (2011).
  3. 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).
  4. 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)
  5. 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).
  6. 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).
  7. 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).
  8. 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).
  9. 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)