CV

2004 Ph. D. (Engineer), Department of Applied Chemistry, University of Tokyo, Japan.
2004 JSPS Postdoctoral fellowship, University of Tokyo, Japan.
2005 Assistant Professor, Department of Applied Chemistry, University of Tokyo, Japan.
2009 Lecturer, Fuel Cell Nanomaterials Center, University of Yamanashi, Japan.
2011 Research Assistant Professor, Department of Chemistry, University of Illinois at Urbana-Champaign, USA.
2012 Research Scientist, RIKEN Advanced Science Institute, Japan.
2015 Senior Research Scientist, RIKEN Theoretical Molecular Science Laboratory, Japan.
2024 Professor, Department of Chemistry, University of Tsukuba

Hobby

English, Anime, Chatting

Research Keywords

QM/MM, Molecular Vibration, Photochemistry, Biochemical reactions, Functional polymer materials

Selected Papers

1. Ab initio vibrational state calculations with a quartic force field: Applications to H₂CO, C₂H₄, CH₃OH, CH₃CCH, and C₆H₆,
   K. Yagi, K. Hirao, T. Taketsugu, M. W. Schmidt, and M. S. Gordon,
   J. Chem. Phys. 121, 1383-1389 (2004).
2. Vibrational quasi-degenerate perturbation theory: Applications to Fermi resonance in CO₂, H₂CO, and C₆H₆,
   K. Yagi, S. Hirata, and K. Hirao,
   Phys. Chem. Chem. Phys. 10, 1781-1788 (2008).
3. Towards Complete Assignment of the Infrared Spectrum of the Protonated Water Cluster H⁺(H₂O)₂₁
   J. Liu, J. Yang, X. C. Zeng, S. S. Xantheas, K. Yagi, and X. He,
   Nature Comm. 12, 6141 (2021).
4. Anharmonic vibrational analysis of biomolecules and solvated molecules using hybrid QM/MM computations,
   K. Yagi, K. Yamada, C. Kobayashi, and Y. Sugita,
   J. Chem. Theory Comput. 15, 1924-1938, (2019).
5. Exploring the minimum-energy pathways and free-energy profiles of enzymatic reactions with QM/MM calculations,
   K. Yagi, S. Ito, and Y. Sugita, J. Phys. Chem. B 125, 4701-4713 (2021).