厦门大学学报（自然科学版）2011，Vol.50Issue(2)：311-318,8.
理论与计算化学研究进展
Advances of Theoretical and Computational Chemistry
摘要
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.关键词
价键/密度泛函/分子动力学/纳米团簇/生物酶催化Key words
valence bond / density functional theory/ molecular dynamics/ nanocluster/ bio-enzyme catalysis分类
化学化工引用本文复制引用
苏培峰,谭凯,吴安安,吕鑫,赵仪,曹泽星,吴玮..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(2):311-318,8.基金项目
国家自然科学基金项目(20873106,21003101) （20873106,21003101）
