theoreticalThe 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


Photo of Millard Alexander

Millard Alexander

Dynamics of reactive and inelastic collisions involving open-shell atoms and small molecules; rotational, vibrational, and electronic energy transfer, photodissociation and photo-detachment of small systems; algorithm development for the quantum study of collisional dynamics.

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Dynamics of reactive and inelastic collisions involving open-shell atoms and small molecules; rotational, vibrational, and electronic energy transfer, photodissociation and photo-detachment of small systems; algorithm development for the quantum study of collisional dynamics.

Photo of David Fushman

David Fushman

Structure, dynamics, and function of proteins and biological macromolecules, signaling and regulation in multidomain systems; intracellular signaling; ubiquitination; posttranslational modifications; Biological NMR and computational biology

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Structure, dynamics, and function of proteins and biological macromolecules, signaling and regulation in multidomain systems; intracellular signaling; ubiquitination; posttranslational modifications; Biological NMR and computational biology

Photo of Osvaldo Gutierrez

Osvaldo Gutierrez

Computational catalyst design; concerted use of computation and experiment to elucidate reaction mechanisms and origins of selectivity in dual transition metal/photoredox-catalyzed transformations; reactive intermediates in iron-catalysisRead More

Computational catalyst design; concerted use of computation and experiment to elucidate reaction mechanisms and origins of selectivity in dual transition metal/photoredox-catalyzed transformations; reactive intermediates in iron-catalysis

Photo of Christopher Jarzynski

Christopher Jarzynski

Equilibrium and non-equilibrium statistical mechanics; solvation phenomena; numerical estimation of thermodynamic properties; biological and artificial molecular machines; control of nanoscale systems

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Equilibrium and non-equilibrium statistical mechanics; solvation phenomena; numerical estimation of thermodynamic properties; biological and artificial molecular machines; control of nanoscale systems

Photo of Garyk Papoian

Garyk Papoian

Advanced computational methods to study biological systems; histones, nucleosomes and chromatin folding; actin-based cytoskeletal self-assembly and mechanochemistry; protein folding and dynamics; development of algorithms and publicly-released software for modeling biomolecules and cellular processes.Read More

Advanced computational methods to study biological systems; histones, nucleosomes and chromatin folding; actin-based cytoskeletal self-assembly and mechanochemistry; protein folding and dynamics; development of algorithms and publicly-released software for modeling biomolecules and cellular processes.

Photo of Ross Salawitch

Ross Salawitch

Computer modeling of the effects of human activity on atmospheric composition with an emphasis on ozone depletion, air quality, climate change, and the global carbon cycle

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Computer modeling of the effects of human activity on atmospheric composition with an emphasis on ozone depletion, air quality, climate change, and the global carbon cycle

Photo of Andrei Vedernikov

Andrei Vedernikov

Experimental and computational organotransition metal chemistry; homogeneous catalysis pursuing the development of green synthetic methodologies; hydrocarbon transformations, methane conversion to value-added chemicals

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Experimental and computational organotransition metal chemistry; homogeneous catalysis pursuing the development of green synthetic methodologies; hydrocarbon transformations, methane conversion to value-added chemicals

Photo of John Weeks

John Weeks

Statistical mechanics of interfaces; theory of crystal growth; theory of nonuniform liquids; dynamics of steps on crystal surfaces

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Statistical mechanics of interfaces; theory of crystal growth; theory of nonuniform liquids; dynamics of steps on crystal surfaces

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