Prof. Hajime Hirao
Prof. Hajime Hirao
City University of Hong Kong, China
Title: Computational Studies of Porous Coordination Polymers and Related Materials

In this talk, I will present our recent research activities using quantum chemistry, multiscale QM/MM and many other advanced computational chemistry techniques, which are applied to porous coordination polymers (PCPs, or metal-organic frameworks, MOFs) and other related nanomaterials. Out computational studies revealed invaluable insights into the chemical reaction mechanism and molecular interactions of these complex molecular systems. 


1. Kazuki Doitomi, Kai Xu, and Hajime Hirao, "Mechanism of an Asymmetric Ring-Opening Reaction of Epoxide with Amine Catalyzed by a Metal-Organic Framework: Insights from Combined Quantum Mechanics and Molecular Mechanics Calculations", Dalton Trans.2017, accepted. 

2. Jinqiao Dong, Anil Kumar Tummanapelli, Xu Li, Chenglong Chi, Shaoming Ying, Hajime Hirao, and Dan Zhao, "Fluorescent Porous Organic Frameworks Containing Molecular Rotors for Size-Selective Recognition", Chem. Mater.2016, 28, 7889-7897. 

3. Adhitya Mangala Putra Moeljadi, Rochus Schmid, and Hajime Hirao, "Dioxygen Binding to Fe-MOF-74: Microscopic Insights from Periodic QM/MM Calculations", Can. J. Chem.2016, 94, 1144-1150 (special issue dedicated to Professors Russell Boyd and Arvi Rauk). 

4. Ruixing Wang, Mikhail Ozhgibesov, and Hajime Hirao, "Partial Hessian Fitting for Determining Force Constant Parameters in Molecular Mechanics", J. Comput. Chem.2016, 37, 2349-2359 (selected as the Inside Cover). 

5. John Mondal, Quang Thang Trinh, Avijit Jana, Wilson Kwok Hung Ng, Parijat Borah, Hajime Hirao, and Yanli Zhao, "Size-Dependent Catalytic Activity of Palladium Nanoparticles Encapsulated in Porous Organic Polymers for Alkene Hydrogenation at Room Temperature", ACS Appl. Mater. Interfaces2016, 8, 15307-15319. 

6. John Mondal, Sudipta K. Kundu, Wilson Kwok Hung Ng, Parijat Borah, Hajime Hirao, Yanli Zhao, and Asim Bhaumik, "Fabrication of Ruthenium Nanoparticles in Porous Organic Polymers: Towards Advanced Heterogeneous Catalytic Nanoreactors", Chem. Eur. J.2015, 21, 19016-19027 (selected as a Hot Paper; featured in Angewandte Spotlights on our Sister Journals; featured in SYNFACTS). 

7. Hajime Hirao, Wilson Kwok Hung Ng, Adhitya Mangala Putra Moeljadi, and Sareeya Bureekaew, "Multiscale Model for a Metal-Organic Framework: High-Spin Rebound Mechanism in the Reaction of the Oxoiron(IV) Species of Fe-MOF-74", ACS Catal.2015, 5, 3287-3291.

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.