| Laboratory of Theoretical and Computational Chemistry | |
| Professor: Masahiko Hada | |
| Associate Professor: Kenro Hashimoto | |
| Assistant Professor: Yasushi Honda | |
| 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, especially reactivity 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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