Dr. Goddard is a pioneer in developing methods for quantum mechanics (QM), force fields, molecular dynamics (MD), and Monte Carlo predictions on chemical and materials systems and is actively involved in applying these methods to ceramics, semiconductors, superconductors, thermoelectrics, metal alloys, polymers, proteins, nuclei acids, Pharma ligands, nanotechnology, and energetic materials.  He uses QM methods to determine the detailed reaction mechanisms underlying heterogeneous and homogeneous catalysts, including electrocatalysis.  In addition he has developed methods (ReaxFF reactive force field, eFF electron quantum dynamics) that extend the QM accuracy from 100’s of atoms to processes with millions of atoms and time scales of microseconds.

In JCAP, Dr. Goddard’s research will focus on CO2 reduction, specifically determination of the atomistic mechanism for Cu-based systems and for MoS2.  The work incorporates development of accurate ways (CANDLE) to include solvent polarization in periodic QM calculations and techniques (ReaxFF) to describe electrocatalysis with explicit solvent (10,000 to millions of atoms).  Dr. Goddard’s team will continue to use accurate fast methods for band gaps and band offsets.


Selected Publications

Cheng, T., Fortunelli, A., Goddard, W. Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics. Proceedings of the National Academy of Sciences, https://doi.org/10.1073/pnas.1821709116 (2019).

Qian, J., Ye, Y., Yang, H., Yano, J., Crumlin, E., Goddard, W. Initial steps in forming the electrode electrolyte interface: H2O adsorption and complex formation on the Ag(111) surface from combining Quantum Mechanics calculations and X-ray Photoelectron Spectroscopy. J. Am. Chem. Soc., DOI: 10.1021/jacs.8b13672 (2019).

Naserifar, S. and Goddard, W. A. Liquid water is a dynamic polydisperse branched polymer. Proceedings of the National Academy of Sciences, DOI: https://doi.org/10.1073/pnas.1817383116 (2019).

Cheng, T., Wang, L., Merinov, B., Goddard, W. A. Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH. J. Am. Chem. Soc., DOI: 10.1021/jacs.8b04006 (2018).

Choi, C., Cheng, T., Espinosa, M., Fei, H., Duan, X., Goddard, W., Huang, Y. A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials. Advanced Materials, DOI: https://doi.org/10.1002/adma.201805405 (2018).

Lum, Y, Cheng, T., Goddard, W., Ager, J. Electrochemical CO reduction builds solvent water into oxygenate products. J. Am. Chem. Soc., DOI: 10.1021/jacs.8b03986 (2018).

Xiao, H., Shin, H., Goddard, W. Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction. Proceedings of the National Academy of Science, DOI: https://doi.org/10.1073/pnas.1722034115(2018).

Huang, Y., Nielsen, R. J., Goddard, W. A. & Soriaga, M. P. The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2. Journal of the American Chemical Society,DOI: 10.1021/jacs.5b03329 (2015).

Ping, Y., Galli, G. & Goddard, W. A. Electronic Structure of IrO2: The Role of the Metal d Orbitals. The Journal of Physical Chemistry C, DOI: 10.1021/acs.jpcc.5b00861 (2015).

Ping, Y., Goddard, W. A. & Galli, G. A. Energetics and solvation effects at the photoanode-catalyst interface: Ohmic contact versus Schottky barrier. Journal of the American Chemical Society, DOI: 10.1021/jacs.5b00798 (2015).

Sundararaman, R. & Goddard, W. A. The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model. The Journal of Chemical Physics 142, 064107, DOI: 10.1063/1.4907731(2015).

Xiao, H. & Goddard, W. A. Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se-2/CdS) solar cell interfaces and implications for improving performance. Journal of Chemical Physics 141, 7, DOI: 10.1063/1.4893985 (2014).

For a complete list of publications, see JCAP publications page.


Additional Information

Materials & Process Simulation Center:  http://wag.caltech.edu/ 
Publications:  http://wag.caltech.edu/publications/