Hajime Hirao
Nanyang Technological University, Singapore
Title: Computational studies of catalytic reactions in various platforms: From organic reactions to metal-organic frameworks
Biography
Biography: Hajime Hirao
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.