报告题目 | Applying RPMD to investigate chemical reactions |
报告人 | 李永乐 教授 |
报告人单位 | 上海大学理学院 |
报告时间 | 2018-05-28 |
报告地点 | 合肥微尺度物质科学国家研究中心九楼会议室(9004) |
主办单位 | 合肥微尺度物质科学国家研究中心、国际化学理论中心(ICCT) |
报告介绍 | Abstract:
The determination of chemical reaction coefficients plays central role in the chemical kinetics modeling of combustion, atmospheric and interstellar chemistry by offering key parameters. A recently developed full dimensional approximate quantum dynamics, ring-polymer molecular dynamics (RPMD) provides an efficiency means for achieving high accuracy with less computational cost. Now RPMD has been applied to various kinds of chemical reactions, including barrier-less reactions, confirmed it is an efficient and reliable method for theoretical studies in chemical reaction dynamics. 报告人简介: 李永乐,上海大学理学院,副教授。2006年毕业于天津大学化学系,2011年于南京大学获得博士学位。2012-2013在美国新墨西哥大学人助理研究员,2013-2015年在美国纽约大学任助理研究员。研究方向:(1)Studying chemical reactions in gas phase using ring polymer molecular dynamics (RPMD) method.(2)Studying mechanisms of chemical reactions in enzyme using QM/MM method.(3)Studying electronic structures of molecules using ab initio methods. |