William A. Goddard, III

William A. Goddard, III

Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics

Degrees and Appointments

B.S., University of California (Los Angeles), 1960; Ph.D., Caltech, 1965. Noyes Research Fellow in Chemistry, 1964-66; Noyes Research Instructor, 1966-67; Assistant Professor of Theoretical Chemistry, 1967-71; Associate Professor, 1971-74; Professor, 1974-78; Professor of Chemistry and Applied Physics, 1978-84; Ferkel Professor of Chemistry, 1984-2001; Ferkel Professor of Chemistry, Materials Science, and Applied Physics, 2001-.

Research Overview

Goddard has been a pioneer in developing methods for quantum mechanics (QM), force fields (FF), reactive dynamics (ReaxFF RD), electron dynamics (eFF), molecular dynamics (MD), and Monte Carlo (MC) predictions on chemical, catalytic, and biochemical materials systems

Current Activities focus on

Electrocatalysis and photo Electrocatalysis to convert water to H2 and O2 (solar fuels), reduce CO2 to organics and alcohols

Hydrogen fuel cells: cathode catalysts for reducing O2 and protons to water

Batteries: characterizing the solid-electrolyte interface’ new electrolytes

homogenous and heterogeneous  catalysis to activate CH4, alkanes, and N2 to valuable materials

Increasing ductility or strength of thermoelectrics, semiconductors, and ceramics by introducing twins or modifying grain boundaries

Multiscale reactive simulations to design and simulate improved materials (Materials Genomics)

Predicting structure and function of membranes bound proteins (particularly GPCRs)

In silico development of new pharma

Simulations of energetic materials and composites under extreme conditions

Viscosity modifiers for secondary oil recovery and for engine lubricants

List of Research Areas

new methodology for quantum mechanics of materials

Reactive force fields for multiscale reactive simulations


fuel cells


Photoelectrocatalysis and electroctalysis


bulk amorphous metal alloys

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