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

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

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.

Language	:	Japanese
Journal	:	Nihon Butsuri Gakkai-Shi
Volume	:	64
Number	:	4
Pages	:	p.256 - 262
Publication Year/Month	:	2009/04
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Paper URL	:	http://ci.nii.ac.jp/naid/110007161494
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Registration No. : AA20080917
JAEA Abstracts No. : 37000776
Paper Submission No. : 5816

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