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Research Abstracts Online
January - December 2011

Main TOC

Bethel University
College of Arts and Sciences
Department of Chemistry

PI: Rollin A. King

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.

Group Members

Jed Hamad Assam, Undergraduate Student
Rebecca Carlson, Undergraduate Student
John Cayton, Undergraduate Student
Andreas Copan, Undergraduate Student
Carter Eiden, Undergraduate Student
Grant Lindh, Undergraduate Student