Project Overview

Density Functional Theory Examination of Electronic Structure, Spectroscopy and Mechanism in Transition Metal Systems

Faculty Sponsor

Jason Keith (




The Keith group works on a series of computational chemistry projects with the goal of modelling chemical reactions with advanced computation. Most projects are centered on the ellucidation of chemical reaction mechanisms (primarily inorganic and organometallic) related to catalysis. Projects have applications relating to environmental cleanup, alternative energy, CO2 reduction or sequestration and reducing the industrial waste of large-scale chemical processes. All projects implement Density Functional Theory as a treatment evaluating energies and electronic structures of many electron molecular systems using applied quantum chemistry. There are opportunities for these projects to lead to subsequent group participation and even employment during the academic year. 

Student Qualifications

Chem 111 or Chem 101/102. Preference for Chem 212 and/or 263/264. Computer competency required, but Linux experience not needed. 

Number of Student Researchers

3 students

Project Length

8-10 weeks

Applications open on 01/03/2022 and close on 02/04/2022

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If you have questions, please contact Karyn Belanger (