ACS Award in Theoretical Chemistry | February 11, 2008 Issue - Vol. 86 Issue 6 | Chemical & Engineering News
Volume 86 Issue 6 | pp. 62-64 | Awards
Issue Date: February 11, 2008

ACS Award in Theoretical Chemistry

Recipients are honored for contributions of major significance to chemistry
Department: ACS News
Credit: Courtesy of William Goddard
Credit: Courtesy of William Goddard

Sponsored by IBM Corp.

It's hard to match the energy of William A. Goddard III. With a research group of about 40 and more than 735 publications, Goddard is one of the powerhouses of theoretical chemistry, computational materials science, and computational biochemistry. From his position as Charles & Mary Ferkel Professor of Chemistry, Materials Science & Applied Physics at California Institute of Technology, Goddard has been shaping computational methods for predicting bonding in and structures of molecules and for molecular dynamics for more than 43 years.

Goddard's "contributions to theoretical chemistry, measured in originality, depth, and sheer breadth, are without peer," notes his former student Emily A. Carter, professor of mechanical and aerospace engineering and applied and computational mathematics at Princeton University.

Goddard's earliest contribution to theory in the late 1960s and early 1970s was the generalized valence bond (GVB) approach to quantum mechanics of molecules, which combined the Hartree-Fock and valence bond theories to give accurate wavefunctions with simple orbital interpretations. GVB theory was used for the first accurate calculations of reactions and excited states of molecules such as ozone. It also led to a reformulation of Woodward-Hoffmann rules of reactions that did not use symmetry; the reformulation also explained the σ metathesis reactions of organometallics.

A second thrust of the late '60s was Goddard's development of ab initio pseudopotentials (now known as norm-conserving pseudopotentials), which are the basis of most first-principles calculations on transition-metal compounds. By the late '70s, he pushed GVB techniques into the first studies of surface reconstruction in semiconductors and mechanisms of transition-metal oxides catalysts. Recent innovations include the reactive force field called ReaxFF, which yields nearly the accuracy of quantum mechanical methods for reactions involving 100,000 to 1 million atoms.

Goddard recently used quantum mechanical methods to reformulate the foundation for high-temperature superconductors. Also, he combined molecular dynamics and Monte Carlo techniques to achieve practical protein-folding predictions of membrane-bound proteins. A recent contribution is the discovery and explanation of the extremely enhanced thermoelectric properties of very thin nanowires.

Goddard and his colleagues are using these methods to develop, among other things, new catalysts for converting methane to methanol, new materials for hydrogen storage, polymer electrolytes for fuel cells, and rotaxane-based molecular switches.

Over the years, Goddard has served as a consultant for more than 30 different companies in the chemical, materials, electronics, and pharmaceutical industries. His current collaborators include Chevron, Intel, Dow Corning, Pfizer, Boehringer Ingelheim, DuPont, and Ford. He cofounded the companies Molecular Simulations (now part of Accelrys) in 1984, Schrödinger in 1990, Materials Research Source (now Systine) in 1998, and Allozyne in 2004.

Goddard, 70, was born and grew up in the deserts and central valley of California and received his degrees (B.S., University of California, Los Angeles; and Ph.D., Caltech) in engineering. Having developed the foundation for GVB theory as a graduate student, he shifted his focus to quantum chemistry when he joined the chemistry faculty at Caltech in 1965. He has remained at Caltech for his entire academic career.

Goddard was elected to the National Academy of Sciences in 1984 and has received numerous awards. They include the Feynman Prize for Nanotechnology Theory (1999), the NASA Space Sciences Award (2000), and the Richard Chase Tolman Award (2000).

The award address will be presented before the Division of Physical Chemistry.

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