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William A. Goddard III
Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics and Director of the Materials and Process Simulation Center

The long-term objective of Professor Goddard's research has been to describe the properties of chemical, biological, and materials systems directly from first principles (without the necessity of empirical data). To accomplish this the group has been developing new theory, new methods, and new software. The group's approach builds from Quantum Mechanics (QM) through a hierarchy of more approximate methods suitable for longer length and times scales as indicated in the figure including Molecular Dynamics (MD), mesoscale dynamics, and macroscopic dynamics. The couplings between the length scales provide the means of determining the parameters [e.g. Force Fields (FF)] essential in the coarser descriptions. This research in methods involves

• QM (for example, new functionals for Density Functional Theory, new approaches to Quantum Monte Carlo methods, Forces due to solvation, and hybrid QM mixing various levels of theory).
• FF (describing chemical reactions and phases transitions)
• MD (describing solvation forces and complex properties of interfaces)
• Meso Dynamics (extracting effective FF for pseudoparticles)

These methods are applied methods to critical problems in chemical, biological, and materials systems. Usually in such problems, there is a dearth of reliable experimental data, and hence they validate their new methods by application to problems well characterized experimentally. Areas of current research interest include:

• BIOTECHNOLGY (Protein Folding, Structure and function of G-Protein Coupled Receptors, design of non-natural Amino Acids to be incorporated in biopolymers, Pharma)
• POLYMERS (prediction of structures and properties of Dendrimers, Gas diffusion through polymers, Surface Tension of polymers)
• CATALYSIS (Methane Activation, Metathesis, Selective Oxidation and Ammoxidation of alkanes)
• SEMICONDUCTORS (Reconstruction and Epitaxial Growth of GaN, structure and properties of the Si/SiO2 interface, diffusion of dopants in Si nanoscale devices)
• CERAMICS (structures and phase diagrams, structural and catalytic properties)
• METAL ALLOYS [Plasticity (dislocations, crack propagation, spall), Glass Formation]
• NANOSCALESYSTEMS (Carbon Nanotubes, Self-Assembly, NanoStructured diamond, bionanotechnology)
• ENVIRONMENTAL (Dendrimers for Selective Encapsulation, phase equilibria in particulates)

Most of these projects involve collaborations with experimentalists at Caltech, other universities, national laboratories, or industry.