Project Overview
Applications of Density Functional Theory to Reaction Mechanisms and Spectroscopy
Department(s)
Chemistry
Abstract
Students will learn to model chemical reaction mechanisms with Density Functional Theory and will work with campus high performance computing resources. Electronic structure and orbital interactions will be evaluated to expand beyond simple geometric evaluation of potetential energy surfaces from a combinatorial perspective. We want to understand why a certain mechanism is at play and what factors change that, not simply determining what mechanism is involved.
Student Qualifications
At least CHEM 101 and 102, or 111. Preferably either CHEM 264 or 212/214. Additional classes like 333 and 415 are a benefit. Any additional upper level Chemistry is a plus. Experience with Linux computing or simple scripting or programing is helpful, but not required.
Number of Student Researchers
3 students
Project Length
10 weeks
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