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- [Junji Seino] Developments of next-generation density functional theory and reaction prediction system under homogeneous catalysts based on quantum chemistry and informatics
[Junji Seino] Developments of next-generation density functional theory and reaction prediction system under homogeneous catalysts based on quantum chemistry and informatics
Research Director
Junji Seino
Tokyo Metropolitan University
Faculty of Science
Specially Appointed Associate Professor
Outline
In this project, I perform two researches based on informatics and quantum chemistry. First research is to construct an exact kinetic energy functional in the density functional theory (DFT), which is one of the largest challenges in the field of electronic state calculation. This research will provide the next-generation DFT with high efficiency. Second research is to develop a reaction prediction system of organic compounds under homogeneous catalysts. This system will accelerate researches in the field of the synthetic chemistry.
