Prof. William A. Goddard, III

Charles and Mary Ferkel Professor of Chemistry and Applied Physics; Director, Materials and Process Simulation Center

Prof. Goddard received his Ph.D. from California Institute of Technology in 1965. He is a member of the National Academy of Sciences (U.S.), a Fellow of the American Physical Society, and a member of several other scientific organizations. He currently is chairman of the NSF Advisory Committee for Chemistry and serves on the Council for the Gordon Research Conferences. He is on the editorial boards for the Journal of the American Chemical Society, the Journal Chemical Physics, and the new ACS surface science journal, Langmuir. He consults on various aspects of catalysis, materials, and biochemistry with a number of industrial organizations, including Triton Biosciences, Shell Development, Signal-UOP R&D, SOHIO R&D, General Electric R&D, and General Motors Research. He has published over 200 scientific papers.

Professor Goddard's research focuses on:

• Developing new methods for theory including:
  1. quantum mechanics for the electronic wave functions of large molecules and crystals, including the many-body effects needed to describe reactions.
  2. force fields to describe the dynamics of atomic motions
  3. molecular dynamics of large molecules and solids to determine the structure, vibrations, and dynamical processes of materials
  4. 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:
  1. prediction of protein tertiary structure from primary sequence
  2. mechanisms of catalytic reactions on surfaces (heterogeneous) and in solution (homogeneous)
  3. reconstruction of semiconductor, ceramic, and polymer surfaces
  4. growth of semiconductors and ceramics using molecular beam epitaxy (MPE) and chemical vapor deposition (CVD)
  5. properties of amorphous polymers (moduli, surface tension, gas diffusion, glass temperature, hyperpolarizabilities).
  6. properties at semiconductor heterojunctions
  7. structure and energetics of protein/DNA complexes

• Application of these methods to important industrial problems. Current projects include:
  1. VPO catalysis - mechanism of highly selective oxidation of butane to maleic anhydride; develop experimental tests for the mechanism and extend to new substrates
  2. 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
  3. nylon - determine how the properties of nylon (moduli, melting point) are related to molecular structure; learn how to prevent deleterious incorporation of H2O.
  4. gas diffusion in polymers - characterize diffusion of small gases (CO2, O2 etc.) in copolymers; determine how it depends on character of copolymer.
  5. corrosion inhibitors - replace imidazolines.
  6. wear inhibitors - replace Zn dithioalkylether phosphates.
  7. scale inhibitors - replace phosphonate amines.
  8. scale dissolvers - replace EDTA.
  9. demulsifiers - find effective ones for asphaltines.

Recent Publications

Bierwagen, E. P.; Bercaw, J. E.; Goddard, W. A. Theoretical-studies of Ziegler-Natta Catalysis - Structural Variations and Tacticity Control. Journal of the American Chemical Society. 1994;

Bierwagen, E. P.; Coley, T. R.; Goddard, W. A. ab-initio Studies of Electron-transfer Rates, Using Distributed, Parallel Computation. Abstracts of Papers of the American Chemical Society. 1994;

Bierwagen, E. P.; Coley, T. R.; Goddard, W. A. Efficient, Parallel Computation of Electron-transfer Resonance Matrix-elements Between Gvb Wave-functions - Algorithm Design and Chemical Results. Abstracts of Papers of the American Chemical Society. 1994;

Bierwagen, E. P.; Goddard, W. A. Theoretical-studies of Syndiodirecting Ziegler-Natta Catalysts. Abstracts of Papers of the American Chemical Society. 1994;

Chen, G. H.; Goddard, W. A. Mechanism of Superconductivity In K3C60. Proceedings of the National Academy of Sciences of the United States of America. 1993;

Chen, G. H.; Guo, Y. j.; Karasawa, N.; Goddard, W. A. Electron-phonon Interactions and Superconductivity In K3C60. Physical Review B Condensed Matter. 1993;

Chen, G. L.; Klimeck, G.; Datta, S.; Chen, G. H.; Goddard, W. A. Resonant-tunneling Through Quantum-dot Arrays. Physical Review B-condensed Matter. 1994;

Chen, G. H.; Lu, D. Q.; Goddard, W. A. Valence-bond Charge-transfer Solvation Model for Nonlinear-optical Properties of Organic-molecules in Polar-solvents. Journal of Chemical Physics. 1994;

Dasgupta, S.; Smith, K. A.; Goddard, W. A. Polyoxymethylene - the Hessian Biased Force-field for Molecular-dynamics Simulations. Journal of Physical Chemistry. 1993;

Demiralp, E.; Goddard, W. A. Ab-initio and Semiempirical Electronic Structural Studies on Bis(Ethylenedithio)Tetrathiafulvalene (Bedt-ttf Or Et). Journal of Physical Chemistry. 1994;

Ding, H. Q.; Goddard, W. A. Spin and Charge Dynamics in a One-dimensional 2-Band Hubbard-model. Physical Review B Condensed Matter. 1993;

Ferry, J. K.; Goddard, W. A. Trends in Sc+-Alkyl Bond Strengths. Journal of the American Chemical Society. 1994;

Goddard, W. A.; Belmares, M.; Gao, G.; Dasgupta, S.; Tan, Y.; Hammond, W.; Wissinger, R.; White, D.; Adrian, P. Applications of Atomistic Simulations to Design of Materials. Abstracts of Papers of the American Chemical Society. 1994;

Goddard, W. A.; Lim, K. T.; Belmares, M.; Guo, Y.; Chen, X.; Hu, J.; Musgrave, C. B.; Faglioni, F.; Perry, J.; Lu, D. Simulation and Design of Materials - Applications to Polymers, Ceramics, Semiconductors, and Catalysis. Abstracts of Papers of the American Chemical Society. 1994;

Goddard, W. A.; Musgrave, C. B.; Gerdy, J.; Perry, J. Electronic and Optical-properties For Nanostructures, Monolayers, Superlattices and Clusters. Abstracts of Papers of the American Chemical Society. 1993;

Greeley, B. H.; Russo, T. V.; Mainz, D. T.; Friesner, R. A.; Langlois, J. M.; Goddard, W. A.; Donnelly, R. E.; Ringnalda, M. N. New Pseudospectral Algorithms for Electronic-structure Calculations - Length Scale Separation and Analytical 2-Electron Integral Corrections. Journal of Chemical Physics. 1994;

Irikura, K. K.; Goddard, W. A. Energetics of 3rd-row Transition-metal Methylidene Ions Mch(2)(+) (M=La, Hf, Ta, W, Re, Os, Ir, Pt, Au). Journal of the American Chemical Society. 1994;

Karasawa, N.; Goddard, W. A. Force-fields, Structures, and Properties of Poly(Vinylidene Fluoride) Crystals. Macromolecules. 1992;

Kiang, C. H.; Goddard, W. A.; Beyers, R.; Salem, J. R.; Bethune, D. S. Catalytic Synthesis of Single-layer Carbon Nanotubes With a Wide-range of Diameters. Journal of Physical Chemistry. 1994;

Kiang, C. H.; Goddard, W. A. Effective-Hamiltonians for Motions With Disparate Time Scales - the Quantum Shell-model and the Classical Statistical Shell-model. Journal of Chemical Physics. 1993;

Kiang, C. H.; Goddard, W. A.; Beyers, R.; Bethune, D. S. Growth and Properties of Single-shell Carbon Nanotubes. Abstracts of Papers of the American Chemical Society. 1994;

Langlois, J. M.; Yamasaki, T.; Muller, R. P.; Goddard, W. A. Rule-based Trial Wave-functions for Generalized Valence-bond Theory. Journal of Physical Chemistry. 1994;

Lu, D. Q.; Chen, G. H.; Perry, J. W.; Goddard, W. A. Valence-bond Charge-transfer Model for Nonlinear-optical Properties of Charge-transfer Organic-molecules. Journal of the American Chemical Society. 1994;

Lu, D. Q.; Chen, G. H.; Goddard, W. A. The Valence-bond Charge-transfer-exciton Model for Predicting Nonlinear-optical Properties (Hyperpolarizabilities and Saturation Length) of Polymeric Materials. Journal of Chemical Physics. 1994;

Mathiowetz, A. M.; Jain, A.; Karasaw, N.; Goddard, W. A. 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 Structure Function and Genetics. 1994;

Mcclurg, R. B.; Flagan, R. C.; Goddard, W. A. Free-energy and Surface-tension of Arbitrarily Large Mackay Icosahedral Clusters. Journal of Chemical Physics. 1995;

Muller, R. P.; Langlois, J. P.; Ringnalda, M. N.; Friesner, R. A.; Goddard, W. A. A Generalized Direct Inversion in the Iterative Subspace Approach for Generalized Valence-bond Wave-functions. Journal of Chemical Physics. 1994;

Murphy, R. B.; Friesner, R. A.; Ringnalda, M. N.; Goddard, W. A. Pseudospectral Contracted Configuration-interaction from a Generalized Valence-bond Reference. Journal of Chemical Physics. 1994;

Park, C.; Campbell, J. L.; Goddard, W. A. Design Superiority of Palindromic DNA Sites for Site-specific Recognition of Proteins - Tests Using Protein Stitchery. Proceedings of the National Academy of Sciences of the United States of America. 1993;

Perry, J. W.; Bourhil, G.; Marder, S. R.; Lu, D.; Chen, G.; Goddard, W. A. Hyperpolarizabilities of Push-pull Polyenes - Experimental Results and a New 2-State Model. Abstracts of Papers of the American Chemical Society. 1994;

Perry, J. K.; Ohanessian, G.; Goddard, W. A. Mechanism and Energetics for Dehydrogenation of Methane by Gaseous Iridium Ions. Organometallics. 1994;

Perry, J. K.; Ohanessian, G.; Goddard, W. A. Molecular-complexes of Small Alkanes With Co+. Journal of Physical Chemistry. 1993;

Plaxco, K. W.; Goddard, W. A. Contributions of the Thymine Methyl-group to the Specific Recognition of Polynucleotides and Mononucleotides - an Analysis of the Relative Free-energies of Solvation of Thymine and Uracil. Biochemistry. 1994;

Rodham, D. A.; Suzuki, S.; Suenram, R. D.; Lovas, F. J.; Dasgupta, S.; Goddard, W. A.; Blake, G. A. Hydrogen-bonding in the Benzene Ammonia Dimer. Nature. 1993;

Tahirkheli, J.; Goddard, W. A. Exact Solution to a Strongly Coupled Hubbard-model in One Dimension for High-tc Superconductors. Physical Review B Condensed Matter. 1993;

Tahirkheli, J.; Goddard, W. A. Infinite-range Heisenberg-model and High-temperature Superconductivity. Physical Review B Condensed Matter. 1993;

Tahirkheli, J.; Goddard, W. A. Spinons and Holons for the One-dimensional 3-Band Hubbard Models of High-temperature Superconductors. Proceedings of the National Academy of Sciences of the United States of America. 1993;

Takeuchi, T.; Gray, H. B.; Goddard, W. A. Electronic-structures of Halogenated Porphyrins. Abstracts of Papers of the American Chemical Society. 1993;

Takeuchi, T.; Gray, H. B.; Goddard, W. A. Electronic-structures of Halogenated Porphyrins - Spectroscopic Properties of Zntfppx(8) (Tfppx(8)=Octa-beta-halotetrakis(Pentafluorophenyl)Porphyrin X=Cl, Br). Journal of the American Chemical Society. 1994;

Tannor, D. J.; Marten, B.; Murphy, R.; Friesner, R. A.; Sitkoff, D.; Nicholls, A.; Ringnalda, M.; Goddard, W. A.; Honig, B. Accurate First Principles Calculation of Molecular Charge-distributions and Solvation Energies from ab-initio Quantum-mechanics and Continuum Dielectric Theory. Journal of the American Chemical Society. 1994;