Group of Computational Molecular Engineering

The main research topics: 
  1. Scalable molecular orbital (MO) theory for computing large molecules
  2. Development of massively parallel algorithms for many-core architectures
  3. Explicitly correlated theory for highly accurate electronic structures
  4. Model space quantum Monte Carlo for complex excited states
  5. Selected coupled-cluster methods for strongly correlated electrons
  6. Theory of molecular liquids for chemical reactions in solution
  7. Development of novel multi-scale (QM/MM) methods
  8. Improving the efficientcy of artificial photosynthesis from surface and solid-solid interface calculations
  9. Elucidation of the oxygen evolution mechanism of water splittings
  10. Development of the GELLAN quantum chemistry program
  11. Applications using the developed software

Job Opening

Assistant Professor or Lecturer (Details in Japanese)
Research Assistant Professor (Details in Japanese)



New B4
Promotion of Dr. Tsuchimochi
Servers resumed
Paper on hematite mesocrystal for highly efficient hydrogen peroxide evolution has been published in Nature Communications.
Dr. Nishiguchi joined.