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[1]苏培峰*,谭凯,吴安安,等.理论与计算化学研究进展[J].厦门大学学报(自然科学版),2011,50(02):311.
 SU Pei feng*,TAN Kai,WU An an,et al.Advances of Theoretical and Computational Chemistry[J].Journal of Xiamen University(Natural Science),2011,50(02):311.
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《厦门大学学报(自然科学版)》[ISSN:0438-0479/CN:35-1070/N]

卷:
50卷
期数:
2011年02期
页码:
311
栏目:
研究论文
出版日期:
2011-02-28

文章信息/Info

Title:
Advances of Theoretical and Computational Chemistry
作者:
苏培峰* 谭凯 吴安安 吕鑫 赵仪 曹泽星 吴玮
厦门大学化学化工学院,福建 厦门 361005
Author(s):
SU Peifeng*TAN KaiWU AnanL XinZHAO Yi CAO ZexingWU Wei
College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,China
关键词:
价键密度泛函分子动力学纳米团簇生物酶催化
Keywords:
valence bonddensity functional theorymolecular dynamicsnanoclusterbioenzyme catalysis
分类号:
O 64
文献标志码:
-
摘要:
化学是一门有坚实理论体系的基础学科,作为其中一个分支,理论与计算化学的飞速发展使得化学成为实验与理论并重的科学.结合价键理论方法、生物体系理论模拟和激发态光化学、固体表面与纳米结构体系、复杂体系分子量子动力学和密度泛函理论方法发展和核磁共振理论研究等,简要回顾了近期本研究团队和国内外本学科的发展情况,重点介绍了厦门大学在量子化学理论计算方法发展、计算程序研发、复杂体系的动力学以及酶催化反应的计算模拟等方面的研究.
Abstract:
Chemistry is a basic subject of science with a solid and scientifically methodological theory system.With the rapid developments of theoretical and computational chemistry,many chemists pay more and more intentions on this area.The present article briefly reviews the recent progress of theoretical and computational chemistry at home and abroad,specially focused on the corresponding research team in Xiamen University,involving the valence bond theory and computational methods,theoretical simulation of biological systems and photochemistry of excited states,surface of solids and nanoscale systems,developments of quantum dynamics and density functional theory on molecules of complex systems combined with research on theory of nuclear magnetic resonance.Our research fields cover the developments of computational chemistry theories and methods on complex systems,engineering computational programs and the theoretical simulations for biological science and materials science,and then the strong points of the research team of Xiamen University are exhibited.

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备注/Memo

备注/Memo:
收稿日期:20101222 基金项目:国家自然科学基金项目(20873106,21003101) *通信作者:supi@xmu.edu.cn
更新日期/Last Update: 2011-03-20