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Project abstract for group kingra
Ab Initio Determination of Chiroptical Properties
This series of computational projects focuses on the determination of chiroptical properties of molecules. The researchers are carrying out applications that test the ability of ab initio and density functional methods to accurately determine these properties. Ongoing theoretical development in coupled-cluster theory is designed to improve the efficiency and applicability of this approach. Accurate values of properties computed for gas-phase molecules can help determine the reliability of more approximate approaches. A major area of investigation is that of solvent effects on optical rotation angles, which will be explored by both micro-solvation models and continuum models.