日本化学会, BCSJ(Bulletin of the Chemical Society Japan:日本化学会欧文誌)賞,Theoretical Molecular Dynamics Simulation of the DIF-1 Receptor ActivationJiang Tianlong Tamao Saito Shinkoh Nanbu
2017年10月
the Royal Society of Chemistry, Prizes for posters at QSCP-XXII was sponsored by Physical Chemistry Chemical Physics (PCCP), a journal published by the Royal Society of Chemistry.,ChinaTianlong JIANG Kenta MORIWAKI Osamu KOBAYASHI S. O. DANIELACHE S. NANBU
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18(17) 11972-11985 2016年5月 [査読有り]
Various quantum mechanical effects such as nonadiabatic transitions, quantum mechanical tunneling and coherence play crucial roles in a variety of chemical and biological systems. In this paper, we propose a method to incorporate tunneling effects...
We extended a particle mesh Ewald (PME) summation method to the ONIOM (our Own N-layered Integrated molecular Orbitals and molecular Mechanics) scheme (PME-ONIOM) to validate the simulation in solution. This took the form of a nonadiabatic ab init...
Alexey D. Kondorskiy   Shinkoh Nanbu   
JOURNAL OF CHEMICAL PHYSICS 143(11) 2015年9月 [査読有り]
We present an approach, which allows to employ the adiabatic wave packet propagation technique and semiclassical theory to treat the nonadiabatic processes by using trajectory hopping. The approach developed generates a bunch of hopping trajectori...
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY 36(2) 229-285 2017年 [査読有り][招待有り]
It is now confirmed that the Zhu-Nakamura (ZN) theory of nonadiabatic transition is useful to investigate various nonadiabatic chemical dynamics. The theory, being one-dimensional, presents a whole set of analytical formulas that enables us to tre...
A variety of chemical phenomena are governed by non-adiabatic transitions at conical intersections of potential energy surfaces, if not directly, but indirectly in the midst of the processes. In other words, the non-adiabatic transition makes one ...
Koga, N   Matsushita, T   Hashimoto, K   Hada, M   Hosoya, H   Matsuzawa, H   Nagashima, U   Nanbu S   Takano, K   Yamabe, S   
J. Mol. Struct. (THEOCHEM) 720-721 1-666 2005年 [招待有り]