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	Theoretical Chemistry and Its Application to Sustainable Development
	Shuai Zhigang
	2010-10-12 ; 2010-10-12
关键词	theoretical chemistry chemical reaction quantum dynamics statistical dynamics interdisciplinary DENSITY-FUNCTIONAL THEORY EXCITON FORMATION RATES GROUND-STATE ENERGIES LIGHT-EMITTING-DIODES VALENCE-BOND METHOD CHEMICAL-REACTIONS LARGE MOLECULES SYSTEM-SIZE FRAGMENTATION APPROACH ACCURATE DESCRIPTIONS Chemistry, Multidisciplinary
中文摘要	We first give a brief summary on the progress of theoretical chemistry in China, including advances in relativistic quantum chemistry, multi-references electronic structure theory, gas-phase molecular reaction quantum dynamics, excited state structure and its dynamic processes, computational photo-chemistry, linear scaling electronic structure theory, ab initio valence bond theory, new and more accurate density functionals for various interactions, surface catalytic reaction theory, and in theoretical studies for functional materials, etc. We then present an example of application of theoretical chemistry to the prediction of power conversion efficiency of the solar cells, an issue closely related to the sustainable developments.
语种	中文 ; 中文
出版者	CHINESE ACAD SCIENCES ; BEIJING ; NO. 33 BEISIHUANXILU, ZHONGGUANCUN, BEIJING 100080, PEOPLES R CHINA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81133]
专题	清华大学
推荐引用方式 GB/T 7714	Shuai Zhigang. Theoretical Chemistry and Its Application to Sustainable Development[J],2010, 2010.
APA	Shuai Zhigang.(2010).Theoretical Chemistry and Its Application to Sustainable Development..
MLA	Shuai Zhigang."Theoretical Chemistry and Its Application to Sustainable Development".(2010).

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