Expertise
Development of new methods for theory including quantum mechanics (QM) for large molecules including the many-body effects needed to describe reactions.

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Field of Study

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 describe reactions.[1-3]
  
• 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)[11].
  
• 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.




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References

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).


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Selected Publicaitons

"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, 11875 (1994)

"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)

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