Prof. William A. Goddard, III
Charles and Mary Ferkel Professor of Chemistry and Applied Physics
Director, Materials and Process Simulation Center
B.S. - University of California, Los Angeles, 1960.
Ph.D. - California Institute of Technology, 1965.
Professor Goddard's research focuses on:
- Developing new methods for theory including:
- quantum mechanics for the electronic wavefunctions of large
molecules and crystals, including the many-body effects needed to
- force fields to describe the dynamics of atomic motions[4,5]
- molecular dynamics of large molecules and solids to determine
the structure, vibrations, and dynamical processes of materials[6-8]
- statistical mechanics to describe phase diagrams (mixtures of
molecules and polymers; metallic alloys)
- Implementation of these methods in efficient software for high
speed calculations using massively parallel computers
- Applications of these methods to important problems in the
chemistry, materials, and biological sciences including:
- prediction of protein tertiary structure from primary sequence
- mechanisms of catalytic reactions on surfaces (heterogeneous)
and in solution (homogeneous)[9,10]
- reconstruction of semiconductor, ceramic, and polymer surfaces
- growth of semiconductors and ceramics using molecular beam
epitaxy (MPE) and chemical vapor deposition (CVD)
- properties of amorphous polymers (moduli, surface tension, gas
diffusion, glass temperature, hyperpolarizabilities).
- properties at semiconductor heterojunctions
- structure and energetics of protein/DNA complexes[12,13]
- Application of these methods to important industrial
problems. Current projects include:
- VPO catalysis - mechanism of highly selective oxidation of
butane to maleic anhydride; develop experimental tests for the
mechanism and extend to new substrates
- HgCdTe - mechanism of MBE growth for (100) Hg1-xCdxTe;
develop a growth strategy for incorporating As at Te sites (p type
doping) and for preventing Hg vacancies
- nylon - determine how the properties of nylon (moduli, melting
point) are related to molecular structure; learn how to prevent
deleterious incorporation of H2O.
- gas diffusion in polymers - characterize diffusion of small gases
(CO2, O2 etc.) in copolymers; determine how it depends on
character of copolymer.
- corrosion inhibitors - replace imidazolines.
- wear inhibitors - replace Zn dithioalkylether phosphates.
- scale inhibitors - replace phosphonate amines.
- scale dissolvers - replace EDTA.
- demulsifiers - find effective ones for asphaltines.
- "Pseudospectral contracted configuration interaction from a
generalized valence bond reference" J Chem Phys 101, 2986, (1994).
- "New pseudospectral algorithms for electronic structure
calculations: Length scale separation and analytical two-electron
integral corrections" J. Chem. Phys. 101, 4028 (1994).
- "Accurate first principles calculation of molecular charge
distributions and solvation energies from ab initio quantum
mechanics and continuum dielectric theory" J Am Chem Soc 116,
- "UFF, a full periodic table force field for molecular mechanics and
molecular dynamics", Am Chem Soc 114, 10024 (1992);
- "Force fields, structures, and properties of poly(vinylidene
fluoride) crystals", Macromolecules 25, 7268 (1992).
- "The reduced cell multipole method for Coulomb interactions in
periodic systems with million-atom unit cells", Chem Phys Lett 196,
- "Atomic level simulations on a million particles: The cell
multipole method for Coulomb and London nonbond interactions", J
Chem Phys 97, 4309 (1992).
- "Protein simulations using techniques suitable for very large
systems: the cell multipole method for nonbond interactions and the
Newton-Euler inverse mass operator method for internal coordinate
dynamics", Proteins 20, 227 (1994).
- "Theoretical studies of Ziegler-natta catalysis: Structural
variations and tacticity control", J Am Chem Soc 116, 1481 (1994).
- "The mechanism and energetics for dehydrogenation of methane
by gaseous iridium ions", Organometallics 13, 1870 (1994).
- "Valence-bond charge transfer model for nonlinear optical
properties of charge-transfer organic molecules", J Am Chem Soc
116, 10679 (1994).
- "Contributions of the thymine methyl group to the specific
recognition of poly- and mononucleotides: An analysis of the
relative free energy of solvation of thymine and uracil",
Biochemistry 33, 3050 (1994).
- "Design superiority of palindromic DNA sites for site-specific
recognition of proteins: tests using protein stitchery" Proc. Natl.
Acad. Sci.90, 4892 (1993).
For further information refer to The Materials and Process Simulation Center Home Page
Electronic mail address: firstname.lastname@example.org