Research Interests

1. Theoretical Investigation on Chemiluminescence of Peroxides:

As Koo and Schuster stated in 1977 “In general, the exothermic decomposition of peroxides to generate directly electronically excited-state carbonyl compounds has formed the basis for nearly all of organic chemiluminescence”. The decomposition mechanism and pathway of these peroxides (for examples, the substitutes of dioxetane and dioxetanone) is difficult to be explored at a reliable theoretical level. Because the decomposition process includes biradical, charge-transfer (CT) and several nearly degenerated states, which is in need of multireference method for considering several states simultaneously with an active space available to the whole reaction process.




2. Theoretical Study of Bioluminescence:

Many different organisms in nature, including bacteria, fungi, fireflies and fishes, are endowed with the ability to emit light. Bioluminescence is the production and emission of light by a living organism. Bioluminescence arises from the oxidation of an organic substrate called luciferin, catalyzed by an enzyme called luciferase. Different animals are of different luciferins, and the specific bioluminescences are also different. However, one common feature to all luciferins is that they must react with molecular oxygen, in order to produce light. Luciferases are oxygenases that utilize molecular oxygen to oxidize luciferins. This oxidation reaction creates a molecule in an electronically excited state. When the molecule returns to a lower electronic energy level it returns the energy in the form of a photon of visible light. The phenomenon of bioluminescence has been applied in the field of gene regulation and expression.

targeted systems:



Computational approaches: