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ACS Award in Theoretical Chemistry: Peter Pulay

by Linda Wang
January 2, 2017 | A version of this story appeared in Volume 95, Issue 1

Peter Pulay
Credit: University of Arkansas University Relations
Photo of Peter Pulay.
Credit: University of Arkansas University Relations

Sponsor: ACS Division of Physical Chemistry

Citation: For the analytical gradient method, NMR parameter calculations, local correlation concept, and direct inversion in the iterative subspace technique.

Current position: Roger B. Bost Professor of Chemistry, Mildred B. Cooper Chair, University of Arkansas, Fayetteville

Education: Diploma (M.S.) in chemistry, Eötvös L. University, Budapest, Hungary; Ph.D., theoretical inorganic chemistry, University of Stuttgart, Germany

Pulay on the biggest research challenge he has had to overcome: “Our field was initially little appreciated by the chemical community. It was challenging to convince most chemists of the possibilities of quantum chemistry. My first focus was the simulation of vibrational spectra. As a chemist, I have at first struggled with many-body quantum theory. Fortunately, physicist friends helped me to overcome this. The fruitful cooperation with Wilfried Meyer (Germany) was especially important, and resulted in the first version of the general-purpose quantum chemistry program MOLPRO.”

What his colleagues say: “Few quantum chemists have made a greater impact on chemistry than Peter Pulay. While everyone dreams of hitting one ‘home run,’ Pulay has four: analytical gradient method, NMR parameter calculation, local correlation, and direct inversion in iterative subspace (DIIS). These are household terms in the field and part of nearly all quantum chemistry programs used by countless chemists.”—So Hirata, University of Illinois, Urbana-Champaign



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