Present status and future subjects of first-principles-based simulations for chemical reactions

Ikeda, Takashi; Boero, M.*; Morikawa, Yoshitada*

Nihon Butsuri Gakkai-Shi, 64(4), p.256 - 262, 2009/04

http://ci.nii.ac.jp/naid/110007161494

First-principles-based simulations not relying on any empirical parameters are nowadays applicable to elucidate elemental processes of various chemical reactions occurring in condensed phase as well as in gas phase. In this article, the present status of the reactive simulations for surface, interface and biological systems is reviewed as examples and their future subjects are also summarized.