What is theoretical chemistry?

Theoretical chemistry is a sub-field of chemistry where physics and mathematics are used to develop theories that predict and explain the behavior, dynamics, and properties of chemical systems and phenomena.

Read a more detailed definition from Chemistry Explained!

A related field is computational chemistry, for more information take a look at the overview from ACS.

What does this actually look like?

  • Reading textbooks and articles
  • Pencil and paper math
  • Developing and coding algorithms
  • Running calculations
  • Thinking about the physics of molecules

What careers follow a Ph.D. in theoretical chemistry?

  • Academia: professor at a research institution, primarily undergraduate institution, or community college
  • Industry: software engineering, research and development, computational chemistry companies
  • Research scientist at a national lab
  • Read more through ACS

Future employment trends from the U.S. Bureau of Labor Statistics.

Useful Introductory Resources

  • “Molecular Quantum Mechanics” by Atkins and Friedman
  • “Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory” by Szabo and Ostlund
  • Quantum Mechanics Programming Projects by the Crawford Group

Undergraduate Research

Interested in conducting research as an undergraduate?

  • Work hard in your classes, ask questions, show interest, attend office hours
  • Look at department and group websites and read the research descriptions to gauge your interests
  • Send a professor a professional email asking to meet and talk about research opportunities

Tips on how to email a professor about research!

Considering Graduate School?


  • Developing critical thinking and problem solving skills
  • Contributing to and designing your own projects
  • Expanding the limits of knowledge in your field
  • In most sciences, including chemistry, you get paid!


  • More time in school, most programs take about 5 years
  • Statistically shown to be hard on mental health
  • Imposter Syndrome

Applying to Graduate School

The Graduate School Reality Check from ACS that includes a lot of great tips!

UC Berkeley Graduate Division

UC Berkeley College of Chemistry Graduate Programs

Things to think about when choosing a graduate program…

  • Do I want to live in this city? Consider climate, seasonal depression, political demographics…
  • Do I get along with the graduate student community?
  • Does the stipend cover my living costs?
  • Does the health care benefits fulfill my needs?
  • Does the department have resources for students from marginalized groups?
  • Are there at least 3-4 professors I would be interested in working for?
  • Does the school have a top-notch mascot?…Go Bears!

The article “Making the Most of Graduate School Visit” (on page 14-16) is a helpful resource for setting goals and forming questions for graduate program visit weekends.