西澳大学Amir Karton教授来访我院并作高精度复合ab initio方法的报告
西澳大学Amir Karton教授来访我院并作高精度复合ab initio方法的报告
2015年11月3日下午，应我院吴云东教授邀请，来自澳大利亚西澳大学的Amir Karton助理教授来访我院。他参观了我院部分实验室，并且在中午与部分师生进行了工作交流午餐，随后在E104报告厅作了题为“Highly Accurate composite ab initio methods: From thermochemical to biochemical applications”的精彩报告。
Amir Karton教授首先简要介绍了计算化学的重要性以及量子力学计算简介。其通过求解薛定谔方程得到分子势能面和决定电子运动的波函数，并进一步得出其他性质。近似求解的方法包括从头算法(ab inito)，密度泛函(density functional theory)以及半经验(semi-empirical)方法等三大类。其中前者精度高，后者采取了近似求解快但是误差较大。通过波函数对基组的的作图我们可以判断各种方法的优劣。基于此，创建复合方法至关重要。Amir Karton教授重点向我们介绍了两种复合方法，Post-CCSD(T)和CCSD(T)。其中前者包含FCI/CBS和CCSDT(Q)/CBS两种，后者则包括CCSD(T)/CBS，W1，W1-F12还有G4等。他向我们阐释了每种复合方法的优劣和特征。随后在第二部分，Amir Karton教授向我们介绍了其在生物体系模拟中的应用。其课题组采用自己开发的方法，对肌肽族的抗氧化剂做了理论设计并加以预测，并且得到了实验的证实。其高效抗氧化剂具备两大特性：高反应速率以及高产物稳定性。他们也揭示了抗氧化剂发挥作用的分子内的氯转移的机理。在精彩的报告结束后，Amir Karton教授与在场的各位师生进行了学术交流。
Amir Karton教授于2002年获得以色列Ben-Gurion University of the Negev的学士学位，并且分别于2005和2010年获得以色列魏茨曼科学研究所的硕士和博士学位。此后，Amir Karton教授在悉尼大学化学系师从Leo Radom教授从事三年的博士后研究并且于2014年加入澳大利亚西澳大学化学和生物化学学院担任助理教授。他曾经获得多个奖项，包括澳大利亚-中国青年科学家交流奖，正是此奖邀请并资助他此次在中国的各项学术互动。
Prof. Amir Karton visited SCBB and gave a lecture on the highly accurate composite ab initio methods
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.