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.

Research Areas

Professor Goddard's research focuses on:


  1. "Pseudospectral contracted configuration interaction from a generalized valence bond reference" J Chem Phys 101, 2986, (1994).
  2. "New pseudospectral algorithms for electronic structure calculations: Length scale separation and analytical two-electron integral corrections" J. Chem. Phys. 101, 4028 (1994).
  3. "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, 11875 (1994).
  4. "UFF, a full periodic table force field for molecular mechanics and molecular dynamics", Am Chem Soc 114, 10024 (1992);
  5. "Force fields, structures, and properties of poly(vinylidene fluoride) crystals", Macromolecules 25, 7268 (1992).
  6. "The reduced cell multipole method for Coulomb interactions in periodic systems with million-atom unit cells", Chem Phys Lett 196, 6 (1992).
  7. "Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions", J Chem Phys 97, 4309 (1992).
  8. "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).
  9. "Theoretical studies of Ziegler-natta catalysis: Structural variations and tacticity control", J Am Chem Soc 116, 1481 (1994).
  10. "The mechanism and energetics for dehydrogenation of methane by gaseous iridium ions", Organometallics 13, 1870 (1994).
  11. "Valence-bond charge transfer model for nonlinear optical properties of charge-transfer organic molecules", J Am Chem Soc 116, 10679 (1994).
  12. "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).
  13. "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: wag@www.wag.caltech.edu