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

We have no opening currently.

Topics

Archives

2024.04.01.
New B4
2024.04.01.
Promotion of Dr. Tsuchimochi
2022.10.17.
Servers resumed
2022.03.24.
Paper on hematite mesocrystal for highly efficient hydrogen peroxide evolution has been published in Nature Communications.
2022.01.04.
Dr. Nishiguchi joined.