学术报告|Density-Based Reactivity Theory
报告人：刘述斌教授（北卡罗来纳大学）
报告时间：2024年9月5号周四下午三点
报告地点：田家炳楼203平星报告厅
Abstract
Density functional theory well-recognized by its accuracy and efficiency has become the workhorse for modeling the electronic structure of molecules and extended systems in the past few decades. Nevertheless, how to establish a density-based conceptual framework to appreciate bonding, stability, reactivity, and other physicochemical properties is still an ongoing endeavor. In this talk, we at first overview the four pathways currently available in the literature to tackle the matter, including orbital-free density functional theory, conceptual density functional theory, direct use of density associated quantities, and information-theoretic approach. Then, we highlight several recent applications of employing these approaches to harvest new understandings for chemical concepts such as covalent bonding, noncovalent interactions, cooperativity, frustration, homochirality, chirality hierarchy, electrophilicity, nucleophilicity, regioselectivity, and stereoselectivity. Finally, we introduce a few recent progresses along the line and provide a few outlooks of the future development for this relatively uncharted territory.
Biography
Dr. Shubin Liuis a Senior Computational Scientist in the Research Computing Center and an Adjunct Professor in the Department of Chemistry, University of North Carolina at Chapel Hill (UNC). He received BSc degree from Hunan Normal University and MSc from Lanzhou University. He obtained Ph.D. degree with the late Robert G. Parr of UNC as his adviser in 1996 and finished postdoctoral training with Weitao Yang of Duke University. He has been an independent researcher at UNC since 2000, focusing on developing a chemical reactivity theory using density functional theory language. From 2003 to 2020, he was also a Lecturer Professor at Hunan Normal University. Dr. Shubin Liu has co/authored over 280 peer-reviewed publications with h-index of 61 and over 21k citations. He was recognized in the field by various scientific awards including the Wiley-IJQC Young Investigator Award.