Computational (DFT) Studies of Organometallic Complexes (Chemistry & Computer Science)

This project is ongoing.

Theoretical studies on metal-containing molecules is essential to understanding their roles in catalysis, energy conversion and electronic structures. The Rose group focuses on the synthesis of novel metal-containing complexes -- organometallics -- for use in energy conversion and solar fuels chemistry. Matching experimental results with computational methods often leads to greater understanding of fundamental chemical properties and reactivity patterns of such complexes.

The project will work side-by-side with synthetic chemists in lab to test the ability and validity of the computational methods and results.


Prerequisite: completion of organic chemistry (lecture & lab)
Interest in computing and theoretical chemistry!

Strongly Preferred: CH 431, Inorganic Chemistry
CH Organometallics
Basic programming experience (any format) desired...
but not necessary

Project Timeline

Availability during Fall and Spring semesters is required.
Availability during Summer is required.
Weekly group meetings (1-2 hours).
Research units given commensurate with 12+ hours labwork.


*Preparing files for computation
*Translating molecular structure files to computational format
*Explore the use of programs like: PC-GAMESS, Firefly, Jaguar
*Assisting graduate student research in this area
*Routine data entry and formatting
*Analysis of data output files
*Visual rendering of results in molecular graphics file

Note: training for all of these duties will be provided.


The Office of Undergraduate Research recommends that you attend an info session or advising before contacting faculty members or project contacts about research opportunities. We'll cover the steps to get involved, tips for contacting faculty, funding possibilities, and options for course credit. Once you have attended an Office of Undergraduate Research info session or spoken to an advisor, you can use the "Who to contact" details for this project to get in touch with the project leader and express your interest in getting involved.

Have you tried contacting professors and need more help? Schedule an appointment for additional support.