Kaito Takahashi is a Japanese theoretical chemist working as an associate research fellow at the Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan. He obtained his Ph.D. from Keio University under the tutelage of Prof. Satoshi Yabushita. His scientific interests for the past few years have been understanding properties that control reactions and simulating experimental observables such as rate coefficients, IR, Raman, UV, and X-ray spectra.
 

We are interested in unraveling molecular mechanisms to rationalize reactivity at the Theoretical Chemical Reaction Dynamics Laboratory in the Institute of Atomic and Molecular Sciences Academia Sinica. We have utilized computational techniques to study reactions of importance in atmospheric, astronomical, and catalysis fields. We have used high-level multi-reference quantum chemistry methods, anharmonic vibrational state calculations, and quantum dynamics simulations to simulate rate coefficients and photoinduced dissociation rates for an important atmospheric intermediate, carbonyl oxides. Furthermore, we have utilized density functional theory methods and electronic structure analysis in combination with chemical concepts such as oxidation state, ligand field theory, and dative bonding to rationalize the high catalytic activities of various single and double atom catalysts.