Position Details
Quantum chemistry can be used to see what’s going on inside of a chemical reaction, and computer simulations allow us to watch molecules as bonds break and form. Models for chemical bonding, from VSEPR to molecular orbitals, are routinely used by chemists from all disciplines. These days, we can use computers to solve the math from quantum physics to determine what bonding models and structures accurately fit what’s happening in experiment since it’s not always possible to see mechanisms directly in the lab.
We are trying to find ways to convert the excess CO2 in the atmosphere back into liquid fuels using solar energy. To do this, CO2 must bind to an active site on a metal catalyst to lower the barrier to the reaction, and we are looking for a motivated undergraduate to undertake density functional theory calculations on bimetallic molecules representing these surfaces. We will look at the CO2 activating properties of clusters of first row transition metals (Titanium through Copper) and correlate these to experimental findings.
You will gain skills in computing, critical thinking, information processing, teamwork, and physical chemistry content knowledge. If you are successful, you will be given the opportunity to present at a local or national conference. If your work contributes to a paper being written by the group you would be listed as a co-author.
Qualifications
Undergraduates of any year are welcome to apply. Due to the intricate training required, students with 2+ years left before they graduate are strongly preferred. Pre-requisites include good proficiency (GPA > 3.0) in principles of chemistry and any intro course in physics/math/computer science (or equivalents). Candidates should be in good academic standing. For this project in our group you need a strong interest in chemistry, patience/flexibility to learn/do chemistry using a computer, problem-solving abilities, and the ability to work as part of a small team
Time Commitment
5-10 hours per week during the academic year. 15-20 hours per week during the summer. Timesheets used. Details negotiable.
Start Date
Immediate
Fall, Spring, or Summer Semester
Project Duration
Ongoing or potential to be a continuous position
Compensation
Volunteer (Optional 0-credit hour course for transcript recognition)
Academic Credit (1-4 semester hours)
Opportunity to advance to paid position
How to Apply
Please email Prof. James Shepherd (james-shepherd@uiowa.edu) directly with what interests you in the description above. List relevant courses taken with grades. Indicate how many hours per week you have available.