报告主题：从小分子到MOF的多尺度理论计算 Computational Exploration of Chemistry: From Organic Molecules to Metal-Organic Frameworks
报告人：Dr. Hajime Hirao, Department of Biology and Chemistry, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong
The physical principles used in computational chemistry underlie all branches of chemistry; as such, computational chemistry has unlimited potential to contribute to the advancement of fundamental chemistry in every different subdiscipline as well as to finding solutions to critical challenges that humankind faces today, such as healthcare and energy/environmental issues. With this in mind, our computational exploration of chemistry applies quantum chemistry, multiscale QM/MM and QM/QM approaches, and many other advanced computational chemistry techniques to a broad range of complex molecular systems such as metalloenzymes, transition-metal catalysts, drugs/drug targets, metal-organic frameworks, and nanomaterials. In particular, using computational approaches and often with experimental collaborators, we seek to derive information about chemical reaction mechanisms and bonding patterns of these complex molecules. We are also developing efficient computational methods and algorithms, in the hope that our new computational methods will expand the capability of computational chemistry and thereby enable one to simulate the behavior of complex molecular systems with higher reliability and predictability in the future.
Dr. Hajime Hirao received his B.Eng. and M.Eng. Degrees from Kyoto University and his Ph.D. from the University of Tokyo. He underwent his postdoc training at the Hebrew University of Jerusalem, Emory University, and Kyoto University. Prior to that, he worked for three years on computer-assisted drug design at the Novartis Institute in Japan. Before joining City University of Hong Kong, he worked as Faculty at Nanyang Technological University in Singapore. Over the years, he has been interested in computational and theoretical aspects of chemistry, especially chemical reactions. One of the major goals of his research is to figure out how difficult chemical transformations can be achieved using simple catalytic platforms built from earth-abundant elements.