Abstract:
Theoretical study of gas-phase chemical kinetics play an important role in combustion, atmospheric chemistry and interstellar chemistry. This talk will review briefly the recent progress of theory in the gas-phase chemical kinetics and some modern applications. The theoretical methods introduced here has a special focus on several modern enhancements of variational transition state theory (VTST), for example, multi-structural VTST (MS-VTST) and multi-path VTST (MP-VTST), and system-specific quantum Rice-Ramsperger-Kassel theory (SS-QRRK) for predicting pressure-dependent rate constants. In addition, the talk will introduce two recent theoretical study of these new methods on the radical reactions, H plus benzene and OH plus methanol, which are interested in combustion and atmospheric chemistry, and as well as in interstellar chemistry.
Biography:
Dr. Xu received her Bachelor and Ph.D. degrees in 2001 and 2006, respectively, from the Department of Chemistry, at Xiamen University. She was a lecturer at Xiamen University in 2006-2008, a postdoctoral associate at the Hebrew University of Jerusalem in 2008-2010 and at the University of Minnesota in 2010-2013, and a research associate at the University of Minnesota in 2013-2015. In 2015, Dr. Xu was selected by the national “1000 Young Talents program” of China, and joined the Center for Combustion Energy / Department of Thermal Engineering at Tsinghua University as an associate professor. Her research interests include the theoretical and computational study of photochemistry, kinetics (combustion, atmospheric and interstellar chemistry), and catalysis.
Bi-Weekly Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai