Abstract: Density functional reactivity theory is the chemical reactivity theory of density functional theory. Through a few examples and comparison with traditional molecular structural theories such as hybrid atomic orbital theory and molecular orbital theory, we show the necessity to have a new theory framework to account for molecular structural and reactivity properties. A brief introduction is ensued to provide a general overview of this new theory, its short history, main advantages, as well as its present status. A few recent developments by the speaker and his collaborators will be followed and highlighted, including molecular acidity prediction, quantification of steric effect, and proton-coupled electron transfer reaction mechanism. Perspectives on its future directions will also be discussed.

 

About the Speaker: Shu-Bin Liu obtained his B.S. from Department of Chemistry, Hunan Normal University and M.S. from Lanzhou University. Also he received his Ph.D. degree in September 1996 from Department of Chemisty, University of North Carolina. His research interests were DFT and its applications in biological systems and molecular modeling. His advisor was Professor Robert G. Parr, a member of both the National Academy of Science and the American Academy of Arts and Sciences. After graduation, he worked as postdoc half-time with Bob Parr to develop more tools for DFT , and half-time with Jan Hermans of Department of Biochemistry and Biophysics working on CDA modeling and Computational Structural Biology. Between October 1998 and August 2000, he was a postdoc with Weitao Yang of Duke University working on linear scaling implementation of density functional theory for very large systems, and a possible QM/MM extension. Since September 2000, first as Computational Scientist and then Senior Computational Scientsit, Dr. Shu-Bin Liu has been in the Research Computing Center, University of North Carolina. He divides his work time between supporting/ training computational chemistry and high-performance computing, and conducting research in density functional theory (DFT) and its applications. He shared the IT Awards in 2005 (as individual winner) and 2010 (as team winner) for his services to the University, and also won the Wiley-IJQC Young Investigator Award in 2006 in the 46th Sanibel Symposium for his quality research in DFT. Since August 2009, he has also been a research staff member of the Energy Frontier Research Center on solar fuels.

  

Date&Time: June 3, 2013 (Monday),10:00 -11:00a.m.
Location:  606 Conference Room