Volume 92 Issue 8 | p. 42 | Awards
Issue Date: February 24, 2014

ACS Award In Theoretical Chemistry

Department: ACS News
Keywords: awards, density-functional theory, computational chemistry, ACS, Becke

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If you’ve ever used a computer to calculate the energy of a chemical reaction or that of an enzyme docking its substrate, you can thank Axel D. Becke. In the 1980s and ’90s,the theoretical chemist at Dalhousie University in Halifax, Nova Scotia, began a sequence of important advances in density-functional theory (DFT), a quantum mechanical modeling method used to study the electronic structure of matter from atoms and molecules . . .

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