Academic Profile

Academic Profile

Vg Assoc Prof Hajime Hirao

Visiting Associate Professor

School of Physical & Mathematical Sciences
College of Science

Phone: (+65)-

  • PhD The University of Tokyo 2004
  • MEng Kyoto University 2000
  • BEng Kyoto University 1998
Hajime Hirao is currently in CBC/SPMS, and his major research interest is in computational chemistry.
Research Interests
- Computational chemistry
- Bioinorganic chemistry
- Medicinal chemistry
Research Grant
  • A*STAR Individual Research Grant (AME Domain) (2017-) [by A*STAR Science & Engineering Research Council (SERC)]
  • Academic Research Fund Tier 1 (2015-) [by Ministry of Education (MOE)]
  • Academic Research Fund Tier 1 (2016-) [by Ministry of Education (MOE)]
Current Projects
  • C-C Bond Activation with Photoredox Vanadium Catalysts Under Flow Conditions Towards Advanced Fine Chemicals and Pharmaceutical Manufacturing
  • Computational Bioinorganic Chemistry
  • Computational Studies of Enzymatic Inositol Synthesis Mechanisms
  • Detailed Computational Analyses of Protein Environmental Effects in Metalloenzymes
  • Development of Open-Source Software for Fast Density Functional Theory Calculations
  • Development of Portable Open-Source Software for Fast Molecular Dynamics Simulations
  • Direct Urea Synthesis Using Methanol as a Carbonyl Source: Computer-Aided Ligand and Catalyst Development
  • First-Principles Modeling Studies of Electronic, Magnetic, and Catalytic Properties of New Metal-Carbon Hybrid Nanostructured Materials
  • Multiscale Exploration of Mechanism-Based Inactivation of Human Cytochrome P450 Enzymes
  • Multiscale Modeling Studies of Metalloenzyme-Like Porous Coordination Polymers: Elucidation of Catalytic Mechanisms and Design
  • NAP Grant (Seed Funding) - Computational Elucidation of the Molecular Basis Underlying the Functions of Bioinorganic Systems Relevant to Human Health, Green Chemistry, and Biomimetic Catalyst Design
Selected Publications
  • Sarifuddin Gazi, Miloš Đokić, Adhitya Mangala Putra Moeljadi, Rakesh Ganguly, Hajime Hirao, and Han Sen Soo. (2017). Kinetics and DFT Studies of Photoredox Carbon-Carbon Bond Cleavage Reactions by Molecular Vanadium Catalysts under Ambient Conditions. ACS Catalysis, 7(7), 4682–4691.
  • Ong, D. Y.; Tejo, C.; Xu, K.; Hirao, H.; Chiba, S. (2017). Hydrodehalogenation of Haloarenes by a Sodium Hydride–Iodide Composite. Angewandte Chemie International Edition, 56(7), 1840-1844.

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