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Biography

Hajime Hirao received his BS and MS degrees from Kyoto University and his PhD from The University of Tokyo. He did his postdoc at The Hebrew University of Jerusalem, Emory University, and Kyoto University. He is currently an assistant professor at Nanyang Technological University, Singapore. He is particularly interested in theoretical aspects of chemical reactions. Before starting his postdoc training, he also worked for three years on computer-assisted drug design at Novartis in Japan. These have made his research interest lie primarily in the application of computational chemistry to chemical reactions in bioinorganic chemistry, homogeneous/heterogeneous catalysis, and medicinal chemistry.

Abstract

Even though chemistry is divided into many subdisciplines for practical reasons, the physical principles used in computational chemistry underlie all branches of chemistry. In addition, to make finally developed reactions as well as even research phases greener, today, it is inevitable that computational chemistry is used in various scenes. Hence, computational chemistry has unlimited potential to contribute to the advancement of chemistry in a broad context. With this in mind, we are applying quantum chemistry, multiscale QM/MM models, and many other advanced computational chemistry techniques to a variety of complex molecular systems such as metalloenzymes, porous materials, transition-metal catalysts, drugs/drug targets, porous coordination polymers/metal-organic frameworks, and nanomaterials. In particular, using computational approaches and often with experimental coworkers, we seek to derive key insights into chemical reaction mechanisms and bonding patterns of complex molecules.