Abstract: In this talk, I will introduce our recent methodology development for automated structure and pathway prediction, and also highlight some results on the application of the method for solid-liquid electro-photocatalysis. Recently, we propose an unbiased general-purpose potential energy surface (PES) searching method for both the structure and the pathway prediction of a complex system, namely Stochastic Surface Walking Method (SSW). The SSW method is based on the idea of bias-potential-driven dynamics and Metropolis Monte Carlo. A central feature of the method is able to perturb smoothly a structural configuration toward a new configuration and simultaneously has the ability to surmount the high barrier in the path. We apply the method for predicting the unknown structure and identifying the pathway of complex materials, as those related to electro-photocatalytic reactions.

 

报告人简介: 1993至2000年在上海交通大学化学系攻读学士和硕士学位。2000至2003年在英国Queen's University of Belfast 攻读理论化学博士学位。2003至2005年在英国剑桥大学化学系表面化学组从事博士后研究。获得2003年皇家爱尔兰科学院 (Royal Irish Institute)年度青年化学家奖，2004年国际化学与应用化学学会(IUPAC)青年化学家奖，2007年中国化学会青年化学奖，2008年第四届上海市青年科技英才。2009年起获得国家自然科学杰出青年基金资助。已完成和主持科研项目多项，包括国家自然科学基金、科技部973项目子课题、上海浦江人才计划、教育部留学回国人员启动基金。发表国际论文60多篇，其中J.Am.Chem.Soc 18篇，Phy. Rev. Lett. 5篇，Angew. Chem. 1篇和邀请专业综述3篇。论文总引用数1900多次。研究领域：基础表面科学、非均相催化、电化学/光催化、生物酶催化、第一性原理计算方法等。

  

Date&Time: July 23, 2013 (Tuesday), 14:30 - 15:30
Location: 606 Conference Room