Prof. Amir Karton visited SCBB and gave a lecture on the highly accurate composi

Author:scbb    Time:2015-11-04 08:39:13    Hits:
On Nov. 3, 2015, with the invitation of Prof. Wu Yun-Dong, Prof. Amir karton from the University of Western Australia visited our school and some of our labs. Then he made a brilliant lecture named ‘Highly Accurate composite ab initio methods: From thermochemical to biochemical applications’.
Three main theoretical methods in computational chemistry can be utilized for solving Schrödinger equation, including the ab initio, DFT and semi-empirical method, with a higher deviation for each of them. And those theories can be defined as the relationship of wave function with respect to the basic set. And Prof. Amir Karton and co-workers have done great job on the composite computational theories with which more accurate thermochemical, kinetic, spectroscopic, and electrical properties can be obtained. He introduced two types of composite theories including the Post-CCSD and CCSD (T). The former one contains FCI/CBS and CCSDT(Q)/CBS while the second one covers CCSD(T)/CBS, W1, W1-F12 and G4 etc. He explained the advantages and indexes for each. In the second part, he showed us a computational design of oxidants using the composite theories developed by them. In this work, some of the high-efficient antioxidants were developed compared with carnosine. They proposed the mechanism for intramolecular Cl transfer verified by subsequent experiments, which is vital for the antioxidant efficacy.
Prof. Amir Karton graduated with a Bachelor’s degree from Ben-Gurion University of the Negev in Israel in 2002, followed with a Master (2005) and Ph.D (2010) from Weizmann Institute of Science in Israel. After three years’ of post-doc with Prof. Leo Radom in  University of Sydney and ARC Centre of Excellence in Free Radical Chemistry and Biotechnology, he moved to the University of Western Australia to become an assistant professor (tenure-track). And he has won many awards and scholars, of which the Australia-China Young Scientists Exchange Program (YSEP) Award is the major sponsorship for his visit to China.