Project Overview

Applications of Density Functional Theory to Electronic Structure, Spectroscopy and Mechanism

Faculty Sponsor

Jason Keith (




The goals are to introduce students to Unix operating systems, cluster computing and computational methods for understanding chemistry as well as developing an understanding of important problems in the chemistry itself. Much of the work in the Keith lab will be focused on tranistion metal catalyzed small molecule activation with a primary focus on O2 (and secondary interests on CH4, CO2, H2 and possibly N2). This will include study of electronic structure and spectroscopy as well as reaction mechanisms. Most of the projects in the group have broad applications to energy and the environment. Students are encouraged to come discuss possible projects with Dr. Keith before applying. 

The long-term goal of all projects in the Keith group is publication, but short-term goals for students include simply learning state-of-the-art techniques and expanding their chemistry knowledge. Projects and expected outcomes vary based on length of the project and prior experience. For some this is simply a good jumping-off point for senior research in the Keith group. For others this could amount to a complete project from beginning to end. In addition there are opportunities for group work and individual projects, depending on student interests and experience. 

Student Qualifications

Basic computer skills and a willingness to learn Unix. Chemistry 212/214 and 264 are very helpful, but not necessary. 

Number of Student Researchers

3 students

Project Length

10 weeks

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If you have questions, please contact Karyn Belanger (