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ACS Award For Computers In Chemical & Pharmaceutical Research

Recipients are honored for contributions of major significance to chemistry

by Jean-François Tremblay
February 2, 2009 | A version of this story appeared in Volume 87, Issue 5

Credit: Courtesy of Mark S. Gordon
Credit: Courtesy of Mark S. Gordon

Sponsored by Schrödinger

Mark S. Gordon, the Frances M. Craig Distinguished Professor of Chemistry at Iowa State University (ISU), earns this award for his advancement and use of rigorous quantum computational methods to determine chemical structures and reaction mechanisms of major relevance.

"Gordon has provided theoretical elucidations of many problems in many areas of chemistry and has been sought out as a collaborator by experimentalists, as well as theorists," says Klaus Ruedenberg, a distinguished emeritus chemistry professor at ISU. "Much of his work has focused on reaction mechanisms and is based on explorations of reaction paths on potential energy surfaces."

A world leader in computational silicon chemistry, Gordon recently "has focused on the influence of solvation on reactions and on catalytic effects of surfaces on reactions," Ruedenberg says. Gordon has authored more than 450 scientific papers, often with others but occasionally by himself. He is among the 100 chemists most cited between 1981 and 2000.

The GAMESS program (General Atomic & Molecular Electronic Structure System) is a computational chemistry software suite that is widely used in chemistry, materials science, biochemistry, and biology. Gordon oversaw its initial development in the 1980s and made its code available to the public for free. His research group at ISU has been maintaining and updating it for the past three decades.

"The GAMESS electronic structure package now serves as the chief example of academic code development and sharing in the academic community," says Donald G. Truhlar, Regents Professor of chemistry, chemical physics, nanoparticle science and engineering and scientific computation at the University of Minnesota.

Gordon is a ubiquitous contributor to the field of computational chemistry. "A little-known fact is that he invented the Z matrix, perhaps the most widely used convention [worldwide] for translating molecular structure from a model to a computer program," Truhlar notes.

Gordon has also led efforts to make parallel computing in quantum chemistry a reality. "Mark and his group have made notable contributions to the development of parallel algorithms for quantum chemistry, which are now proving to be of greater and greater importance with the spread of parallel computers onto everyone's desktop," says Martin Head-Gordon, a professor of chemistry at the University of California, Berkeley.

Born in 1942 in New York City, where he also grew up, Mark Gordon obtained a Ph.D. in chemistry in 1967 at Carnegie Institute of Technology under the guidance of 1998 chemistry Nobel Laureate John A. Pople. After a stint as a postdoc, he joined the faculty of North Dakota State University in 1970. In 1992, he moved to ISU, where, in addition to his professorship, he is also director of the Applied Mathematics & Computational Sciences Division of Ames Laboratory, a national lab that is part of the Department of Energy and that's located on the ISU campus.

Among the many positions he has held, Gordon chaired the chemistry department at North Dakota State University from 1981 to 1999 and was associate chair of chemistry at ISU from 1999 to 2004. For ACS, he was the vice chair-elect, vice chair, chair-elect, and chair of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry from 1993 to 1997. He contributed to scientific publishing as a member of the advisory board of the Journal of Physical Chemistry from 1995 to 2000 and from 2006 to present. He has also served for several years on the advisory boards for Organometallics, THEOCHEM, and Theoretical Chemistry Accounts.

Gordon will present the award address before the Division of Computers in Chemistry in a session cosponsored with the Division of Physical Chemistry.


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