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Dr.  Hajime  Hirao
City University of Hong Kong,  China

Title: Computational Studies of Complex Molecular Systems


In recent decades, chemistry has become increasingly diverse, and its interdisciplinary nature has been strengthened. Amid such a tide, computational chemistry has grown tremendously into an indispensable partner of experimentalists. Remarkably, computational chemistry has the ability to provide atomic-level insights into elusive aspects of molecular events. The knowledge derived from computational studies permits precise molecular design on microscopic scales, which in turn can contribute to resolving global-scale issues associated with sustainability. We are also developing new computational methods in the hope that our methods will allow simulations of complex molecular systems to be performed with higher reliability and predictability in the future.


Dr. Hajime Hirao received his BEng and MEng degrees from Kyoto University and his PhD 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. Dr. Hirao’s research applies quantum chemistry, multiscale models, and many other computational chemistry techniques to a variety of complex molecular systems of practical importance such as transition-metal catalysts, metalloenzymes, drugs/drug targets, porous materials, and nanomaterials. Using computational approaches and often with experimental collaborators, his group seeks to derive key insights into chemical reaction mechanisms and bonding patterns of complex molecules, with the ultimate aim of designing new functional molecules and materials. He is also interested in developing new concepts and computational methods that may enhance our understanding of chemistry or improve the efficiency of computational analyses.

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