| Laboratory of Theoretical and Computational Chemistry | |
| Professor: Naoki Nakatani | |
| Assistant Professor: Kaho Nakatani | |
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We are constructing an accurate and new theory of quantum chemistry with electron correlation and relativistic effects considering a practical algorithm solving with high computational efficiency. In addition, we are conducting research on simulating phenomena occurring in atoms, molecules or their aggregates at micro level, based on electronic state and chemical dynamics theories. We are cooperating with both foreign and domestic groups in performing experiments and aiming to lead these experiments by theoretical predictions as well as analysis of the experiments. 1. Research on the magnetic properties of molecules, such as nuclear magnetic resonance (NMR) and molecular magnetizability 2. Chemical reactions by using organometallic compounds and transition metal complexes, especiallyreactivity and selectivity 3. Development of molecular theories based on relativistic quantum theories 4. Development of precise theories of molecular vibrations and their application to the environmental interstellar and biochemical species 5. Development of simulation approaches of cluster, solution and surface dynamics and their applications | |
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