Join Us

We are always interested in hearing from talented and curious people who want to push the boundaries of what theoretical and computational chemistry can do. The group works at the intersection of physical chemistry, applied mathematics, condensed matter physics, quantum information science, and biophysics, so we welcome people whose backgrounds span any of these areas — or who simply want to grow into them.

Our research thrives on a mix of analytical theory, careful numerics, and close engagement with experiment. We expect group members to take ownership of their projects, to think rigorously about both the physics and the methods, and to communicate their work clearly to chemists, physicists, and computer scientists alike. In return, we offer a collaborative environment with substantial mentoring, access to advanced computational resources, and active collaborations with leading experimental groups around the world.

Prospective PhD students should apply directly to one of the graduate programs at CU Boulder:

• Department of Chemistry
• Department of Physics

After admission, students informally rotate through groups before formally joining a research advisor. If you are interested in our work, we strongly encourage you to:

1. Read one or two of our recent papers and think about which directions excite you most.
2. Mention your interest in theoretical chemistry and our group in your application materials.
3. Email Andrés (andres.montoyacastillo@colorado.edu) with a short note about your background, what drew you to our research, and any questions you have.

We welcome students from chemistry, physics, applied math, materials science, and computer science backgrounds. A foundation in quantum mechanics, statistical mechanics, and some programming experience (Python, C/C++, Fortran, or Julia) will help you hit the ground running, but enthusiasm and willingness to learn matter most.

We periodically have postdoctoral openings supported by group funding, and we are always open to hosting candidates with their own fellowships.

If you are interested in joining as a postdoc, please email Andrés directly with:

• A short cover letter describing your scientific interests and how they align with the group.
• Your CV, including a list of publications.
• A 1–2 page research statement outlining what you would like to work on.
• The names and contact information of three references.

We are especially happy to support applications for external fellowships, including:

• Schmidt Science Fellows
• Chancellor’s Postdoctoral Fellowship

We encourage CU Boulder undergraduates interested in theoretical chemistry research to reach out. We have mentored undergraduates on projects ranging from computational spectroscopy to biophysics, and we are committed to giving undergraduates a real research experience — not just a side task. We find that it is helpful to have had exposure to coding (e.g., Python or Julia), thermodynamics and/or statistical mechanics, and quantum mechanics.

We also welcome inquiries from students who are interested in participating in formal research programs, like CU Boulder’s Undergraduate Research Opportunities Program (UROP) and the Chemistry Department’s Toji Fellowship program.

All graduate students in the group are fully supported through a combination of teaching assistantships, research assistantships, and fellowships. Postdoctoral researchers are supported through group grants and external fellowships.

We strongly encourage applicants to pursue external fellowships, which provide intellectual independence and broaden your research opportunities. Programs to consider include:

• NSF Graduate Research Fellowship Program (GRFP)
• DOE Computational Science Graduate Fellowship (CSGF)
• DOE Office of Science Graduate Student Research (SCGSR)
• Hertz Foundation Fellowship
• NDSEG Fellowship

The group is currently supported by the U.S. Department of Energy Early Career Award, the Packard Fellowship for Science and Engineering, the NSF CAREER program, the Sloan Research Fellowship, and the ACS Petroleum Research Fund.

For all inquiries, please email Andrés at andres.montoyacastillo@colorado.edu.

When reaching out, a few sentences about your background and scientific interests — and why our group in particular — will help us respond meaningfully.