On November 7, 2016, with the invitation of Prof. Wu, Prof. Helmut Schwarz and Prof. Henry F. Schaefer III visited our school and gave two wonderful lecture titled “Mechanistic Variants of Metal-oxide Mediated C-H Bond Activation — The Methane Challenge” and “Quantum Chemistry and Computer Science — A Connected Parallel Development” respectively.
Firstly, Prof. Henry F. Schaefer III introduced some famous scientists in quantum chemistry such as Dirac, Hartree, Slater, etc. Then, Prof. Schaefer talked about the development of quantum chemistry and explained the features and applications about some hardwares used in quantum chemistry, such as the differential analyzer, IBM machines, the slide rule and the friden, etc. by showing us the pictures. What’s more, Prof. Schaefer told us the development of computer for calculation by telling us his experiences and let us knew that the resources for scientific research was pinch at that time.
Prof. Helmut Schwarz told us the importance of C-H bond activation of methane and talked in details about the results of studies in this project. C-H bond activation of methane has many pathways, which include hydrogen-atom transfer (HAT) pathway. HAT includes hemolytic scission and heterolytic cleavage. Combining mass spectrum and calculation results, two different mechanisms of direct and indirect pathway of HAT had been studied. What’s more, Prof. Schwarz talked about the role of oxygen-centered radicals, spin density and the doping effect. Finally, Prof. Schwarz discussed about the different reactions catalyzed by different metals by explaining the potential energy surface calculated by the method of quantum chemistry.(Written by Zhang Linxing)
Brief introduction of speakers:
Helmut Schwarz, born in 1943 in Nickenich, Germany, studied chemistry at Technische Universitat Berlin (TU Berlin), Germany, and gained his PhD in 1972. He went on to complete his Habilitation in 1974 and in 1978 he was appointed professor in Chemistry at TU Berlin, where he has remained since. He has also worked as a visiting professor at research institutions in a number of countries, including the USA, UK, Israel, Switzerland, Australia, Austria, France and Canada. Schwarz has also been president of the Alexander von Humboldt Foundation since 2008 and a fellow of the German Academy of Sciences.
Henry F. Schaefer III, born in Grand Rapids, Michigan, America. He was awarded a B.S. degree in chemical physics by the Massachusetts Institute of Technology in 1966 and a Ph.D. degree in chemical physics from Stanford University in 1969. He was professor of Chemistry at the University of California, Berkeley from 1969 to 1987. In 1979 to 1980, he was Wilfred T. Doherty Professor of Chemistry and inaugural director of the Institute for Theoretical Chemistry at the University of Texas, Austin. Since 1987, he was professor of Chemistry and director of the Center for Computational Quantum Chemistry at the University of Georgia. He is also a fellow of the American Academy of Arts and Sciences.
