Computational Studies of Small Molecule Activation at Catalytic Sites in Biological and Non-Biological Environments

Hajime Hirao
City University of Hong Kong
Nov. 30 17:35~18:00


Small-molecule activation is an important goal of catalysis research with broad implications for addressing humankind’s grand challenges associated with energy production and healthcare. Computational chemistry can aid in identifying key factors that enable chemically challenging small-molecule activation reactions. Using quantum mechanics (QM) methods such as density functional theory (DFT), periodic DFT, QM/QM’, and QM/MM calculations, we have been investigating such chemical reactions taking place in a wide range of molecular systems of different sizes. For example, we have recently studied a model reaction in which earth-abundant vanadium, air, and visible light to perform C–C bond cleavage reaction, which may be used for photocatalytic lignin degradation in the future. We have also been performing QM/MM calculations of enzymatic CO oxidation, C–H bond activation in a metal–organic framework (MOF), a MOF-catalyzed asymmetric ring-opening reaction, etc. 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.


General References

  1. Kazuki Doitomi and Hajime Hirao, “Hybrid Computational Approaches for Deriving Quantum Mechanical Insights into Metal–Organic Frameworks”, Tetrahedron Lett. 2017, 58, 2309-2317.
  2. (a) Sarifuddin Gazi, Miloš Đokić, Adhitya Mangala Putra Moeljadi, Rakesh Ganguly, Hajime Hirao, and Han Sen Soo, “Kinetics and DFT Studies of Photoredox Carbon–Carbon Bond Cleavage Reactions by Molecular Vanadium Catalysts under Ambient Conditions”, ACS Catal. 2017, 7, 4682-4691. (b) Sarifuddin Gazi, Wilson Kwok Hung Ng, Rakesh Ganguly, Adhitya Mangala Putra Moeljadi, Hajime Hirao, and Han Sen Soo, “Selective Photocatalytic C–C bond Cleavage under Ambient Conditions with Earth Abundant Vanadium Complexes”, Chem. Sci. 2015, 6, 7130-7142.
  3. Kyung-Bin Cho, Hajime Hirao, Sason Shaik, and Wonwoo Nam, “To Rebound or Dissociate? This is the Mechanistic Question in C–H Hydroxylation by Heme and Nonheme Metal-oxo Complexes”, Chem. Soc. Rev. 2016, 45, 1197-1210.
  4. Hajime Hirao, Kai Xu, Pratanphorn Chuanprasit, Adhitya Mangala Putra Moeljadi, and Keiji Morokuma, “Key Concepts and Applications of ONIOM Methods” In Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis, Iñaki Tuñón and Vicente Moliner, Eds. Royal Society of Chemistry, 2016, 245-293.



  • 2004, PhD, The University of Tokyo
  • 2000, MEng, Kyoto University
  • 1998, BEng, Kyoto University


Professional Career

  • 2017–Present, Associate Professor, Department of Chemistry, College of Science and Engineering, City University of Hong Kong
  • 2011–2017, Nanyang Assistant Professor, Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University
  • 2011–2011, Assistant Professor, Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University
  • 2010–2011, Project Associate Professor, Graduate School of System Informatics, Kobe University
  • 2009–2010, FIFC Fellow, Fukui Institute for Fundamental Chemistry, Kyoto University (Supervisor: Prof. Keiji Morokuma)
  • 2008–2009, Postdoctoral Research Associate, Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University (Supervisor: Prof. Keiji Morokuma)
  • 2005–2008, Postdoctoral Fellow, Department of Organic Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of
    Jerusalem (Supervisor: Prof. Sason Shaik)
  • 2002–2004, Lab Associate (Computational Chemist), Discovery Chemistry Group, Novartis Tsukuba Research Institute


Academic Activity

  • 2013-Present, Associate Editorial board, Frontiers in Chemistry
  • 2017-Present, Evaluation Expert of FORTECT, Ton Duc Thang University


Awards and Honors

  • 2017, Best Paper Presenter, 17th International Conference on Healthcare & Life-Science Research (ICHLSR)
  • 2017–, Visiting Associate Professor, Nanyang Technological University
  • 2017, Best Oral Presentation Award, The 2017 Global Conference on Polymer and Composite Materials (PCM 2017)
  • 2017–, Adjunct Professor, Ton Duc Thang University, Vietnam
  • 2014–2018, JST-PRESTO Researcher
  • 2011, Nanyang Assistant Professorship 2010
  • 2007, JSPS Postdoctoral Fellowship for Research Abroad