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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