Theoretical and Computational Chemistry

Comparison of two different moleculesThe Department of Chemistry and Biochemistry at the University of Maryland has exceptional strength in theoretical and computational chemistry, with research focusing on the development of novel methods and computational algorithms, and the large-scale computer modeling of systems of key importance to chemistry and biology.

The faculty members with interests in theoretical  chemistry (Alexander, Fushman, Gutierrez, Jarzynski, Papoian, Salawitch, Tiwary, Vedernikov and Weeks) are international leaders in their subdisciplines. Their contributions to science have been recognized by major professional awards, including a John Simon  Guggenheim Memorial Fellowship, the Joel Hildebrand Prize of the American Chemical Society, and the Raymond and Beverly Sackler Prize in Chemistry; and the Dudley Herschbach Prize in the Dynamics of Molecular Collisions. John Weeks  is a member of the National Academy of Sciences and John Weeks and Chris Jarzynski are fellows of the American Academy of Arts and Sciences.

The University of Maryland provides an environment for discovery and innovation in the chemical sciences. Experimental and computational chemistry are interlinked in unique ways that often provide basic insights that are not revealed by experiment or theory alone. Research groups are integrated with other departments or institutes, including the Institute for Physical Science and Technology (IPST), to provide broad exposure to the challenging problem that confronts science and society today.  Theoretical Chemistry Faculty brochure


Distinguished University Professor
Distinguished University Professor
Assistant Professor
Monroe Martin Professor
Distinguished University Professor