Theoretical Study of Gas-Phase Chemical Kinetics

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Title
Theoretical Study of Gas-Phase Chemical Kinetics
Speaker
Xuefei Xu, Tsinghua University
Date & Time
Thursday, December 7, 2017 - 14:00 to 15:00
Location
Room 264, Geography Building, 3663 Zhongshan Road North, Shanghai

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.

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Location & Details

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