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新型电池科学与技术系列讲座49

发布时间:2019年05月27日 13时37分 编辑:新型电池物理与技术教 点击量:

报告题目:Understanding the Hydrogen-bond structure in water by advanced ab initio methods

报告人: Dr. Zhaoru Sun

               ShanghaiTech University

报告时间:2019530日(星期四)下午15:00

报告地点:吉林大学中心校区唐敖庆楼9楼会议室

报告人简介:

Dr. Zhaoru Sun received her B.S. in physics from Shandong University in 2009 and Ph.D. from Peking University in 2014 (supervised by Prof.Enge Wang and Prof. Limei Xu). After four years experience working asa postdoc in Temple University, She started as an assistant professor atShanghaiTech University from 2018. Her research interests include DFT, MD and X-ray absorption spectra modeling focusing on the understanding of hydrogen bonds in water, ice and organic materials.

报告简介:

The nature of the hydrogen bond (H-bond) network in water continues to occupy a special place at the center of scientific interest. Recently, high-resolution x-ray absorption spectroscopy (XAS) has emerged as a powerful experimental technique to probe the structure of water at molecular scale.The unambiguousassignments of the XAS spectral features to theunderlying H-bond structures are prerequisites for the physical interpretationof the experimental spectra. Furthermore, the precise picture of van der Waals interaction, exact exchange, and nuclear quantum effects on the XASspectrum at the molecular level remains elusive. Here we will address these questions by using advanced first-principlesmethodsincluding both the modeling ofthe molecular structure of liquid water and the electron-holeexcitation process.

主办单位:

新型电池物理与技术教育部重点实验室
吉林大学物理学院