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化学进展 2009, Vol. 21 Issue (11): 2259-2270 前一篇   后一篇

• 《化学进展》创刊20周年纪念专辑 •

理论化学研究进展以及在可持续发展中的应用*

帅志刚1,2**   

  1. (1. 清华大学化学系 北京 100084；2. 中国科学院化学研究所有机固体实验室 北京 100190)
  • 收稿日期:2009-04-30 出版日期:2009-11-24 发布日期:2009-10-09
  • 通讯作者: 帅志刚 E-mail:zgshuai@iccas.ac.cn
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Progresses in Theoretical Chemistry and the Application to Sustainable Development

Shuang Zhigang1,2**   

  1. (1. Department of Chemistry, Tsinghua University, Beijing 100084, China; 2. Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China)
  • Received:2009-04-30 Online:2009-11-24 Published:2009-10-09
  • Contact: Shuai Zhigang E-mail:zgshuai@iccas.ac.cn

本文先简要介绍近几年国内在理论化学领域所取得的若干重要进展，包括在相对论量子化学、多参考态电子相关方法、气相分子反应动力学、激发态结构与动态过程、光化学反应过程的理论计算、大分子体系线性标度理论、从头算价键理论、新的密度泛函、固体表面催化过程、功能材料理论等领域所取得的成就。然后，本文介绍理论化学及其交叉学科在有机功能材料，特别是在预测有机太阳能电池能量转换效率与理论设计方面的一个应用，这与社会的可持续发展密切相关。

关键词： 理论化学, 化学反应动力学, 统计力学, 交叉学科

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.

Contents
1 Introduction
2 Progress in theoretical chemistry
3 Theoretical chemistry interdisciplinary in application
4 Conclusion

Key words: theoretical chemistry, chemical reaction quantum dynamics, statistical dynamics, interdisciplinary

中图分类号: 

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