Computational chemist sets sights on new methods with $433,561 National Science Foundation award

Published: June 22, 2021

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Konrad Patkowski, a S. D. and Karen H. Worley professor in the Department of Chemistry and Biochemistry is the recipient of a $433,561 award from the National Science Foundation, or NSF, program that specifically funds research for new methods and algorithms in computational chemistry.

With this funding for his award titled New Extensions to Symmetry-Adapted Perturbation Theory: Spin Splittings, Explicitly Correlated Dispersion, and Intramolecular Interactions, he will study weak interaction energies between molecules. These interactions cause molecules to aggregate and form liquids and crystals, and are also responsible for the structure of biomolecules such as proteins and DNA.

Patkowski seeks to extend the current symmetry-adapted perturbation theory, or SAPT, to more diverse types of interactions. Methods like SAPT can split the entire interaction energy into physically meaningful parts.

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