Peter Pulay
Encyclopedia
Peter Pulay is a theoretical chemist
. He is the Roger B. Bost Distinguished Professor of Chemistry in the Department of Chemistry and Biochemistry at the University of Arkansas
, U.S.
His most important contribution is the introduction of the gradient method in quantum chemistry
. This allows the prediction of the geometric structure of a molecule using computational chemical
programs to be almost routine. He is the main author of the PQS
computational chemistry program.
His Ab Initio work was cited in the official background material for the 1998 Nobel Prize in chemistry.
Among many honours he was made a Foreign Member of the Hungarian Academy of Sciences
in 1993. He is a member of the International Academy of Quantum Molecular Science
.
Theoretical chemistry
Theoretical chemistry seeks to provide theories that explain chemical observations. Often, it uses mathematical and computational methods that, at times, require advanced knowledge. Quantum chemistry, the application of quantum mechanics to the understanding of valency, is a major component of...
. He is the Roger B. Bost Distinguished Professor of Chemistry in the Department of Chemistry and Biochemistry at the University of Arkansas
University of Arkansas
The University of Arkansas is a public, co-educational, land-grant, space-grant, research university. It is classified by the Carnegie Foundation as a research university with very high research activity. It is the flagship campus of the University of Arkansas System and is located in...
, U.S.
United States
The United States of America is a federal constitutional republic comprising fifty states and a federal district...
His most important contribution is the introduction of the gradient method in quantum chemistry
Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems...
. This allows the prediction of the geometric structure of a molecule using computational chemical
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
programs to be almost routine. He is the main author of the PQS
PQS (chemical)
PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it is developed and distributed commercially by Parallel Quantum Solutions. There is a reduction in cost for academic users and a site...
computational chemistry program.
His Ab Initio work was cited in the official background material for the 1998 Nobel Prize in chemistry.
Among many honours he was made a Foreign Member of the Hungarian Academy of Sciences
Hungarian Academy of Sciences
The Hungarian Academy of Sciences is the most important and prestigious learned society of Hungary. Its seat is at the bank of the Danube in Budapest.-History:...
in 1993. He is a member of the International Academy of Quantum Molecular Science
International Academy of Quantum Molecular Science
The International Academy of Quantum Molecular Science is an international scientific learned society covering all applications of quantum theory to chemistry and chemical physics. It was created in Menton in 1967. The founding members were Raymond Daudel, Per-Olov Löwdin, Robert G. Parr, John...
.