Workshop on August 1st, 2018.
"Ab Initio Simulation of Reaction Rates and Vibrational Spectra"
by
Prof. Dr. Kaito Takahashi and Dr. Cangtao Frank Yin
Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan
Room 1105, 11th Floor, Mahamakut Building,
Faculty of Science, Chulalongkorn University
Due to advances in quantum chemistry Ab Initio methods, we can theoretically model reaction rates and provide predictions for gas phase reactions. In this workshop, we will review basic concepts such as Born–Oppenheimer approximation, as well as review the basic concepts used in ab initio packages. Furthermore, we introduce important aspects in the calculation of the vibrational and rotational partition function to accurately simulate thermal reaction rates. The accuracy of the vibrational calculation will be shown through the comparison with experimental vibrational spectra. I hope to provide some background on rate simulations as well as some tricks that are being used.
Kaito Takahashi is a Japanese theoretical chemist working as an associate research fellow at the Institute of Atomic and Molecular Sciences, Academia Sinica (IAMS, AS) Taiwan.
In 2005, he obtained his Ph.D. from Keio University under the tutelage of Prof. Satoshi Yabushita. After four years of postdoctoral fellow research under Prof. Rex. T. Skojde, he started his lab at IAMS in 2009.
His scientific interest for the past few years has been to theoretically understand properties that control reactions and to simulate vibrational, photodetachment, and X-ray absorption spectra.
In 2017, he received the Academia Sinica Career Development Award for his theoretical studies on Criegee intermediates.
Cangtao Frank Yin is currently a postdoctoral fellow at the Institute of Atomic and Molecular Sciences, Academia Sinica (IAMS, AS) Taiwan.
In 2014, he obtained his Ph.D. in Physics from Tianjin University, China. Then he was a postdoctoral fellow at Dalian Institute of Chemical Physics, China for 1 year before he started to work at IAMS, AS, Taiwan.
His research expertise is computational physics and his current research is about reaction kinetics, e.g. using quantum mechanics calculations to investigate reaction rate and transition state.
Registration for the Workshop
- Free for All Registered Participant of ANSCSE22 (please check the "Attend" box in Workshop section of the Registration Form)