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California Institute of Technology:
Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics
Director of Materials and Process Simulation Center (MSC)
MC 139-74; 1200 East California Blvd.
Pasadena, California 91125 USA; http://www.wag.caltech.edu
Phone: 626-395-3093(office); (626)833-0036 (cell)
Email: wagoddard3@gmail.com; wag@caltech.edu,

Research Profile
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 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. A particular focus has been to determine the detailed reaction mechanisms underlying heterogeneous and homogeneous catalysts, including electrocatalysis. The goal of the Goddard research has been to develop the methods sufficiently accurate that the need for experimental validation can be severely restricted to the predicted best systems and sufficiently efficient that they can be applied to realistic systems with millions of atoms (now referred to as Materials Genomics). This required improving the QM (particularly for van der Waals binding and band gaps) while improving the methods for matching the FF to QM for describing large scale reactive systems. He uses hierarchical approaches (multiscale, multiparadigm) to couple between the electronic states of QM with dynamics of macroscale systems, enabling first-principles based accuracy of realistic systems (millions of atoms, millisecond time scales).

Previous Professional Positions (all at Caltech):
2001-present Charles and Mary Ferkel Professor of Chemistry, Materials Science, Appl. Phys.
1990-present Director of Materials and Process Simulation Center (MSC)
1992-1997 Director of NSF Grand Challenge Applications Group at Caltech
1984-2001 Charles and Mary Ferkel Professor of Chemistry and Applied Physics
1984-1990 Director of NSF Materials Research Group at Caltech
1978-1984 Professor of Chemistry and Applied Physics
1967-1978 Assistant, Associate, and Full Professor of Theoretical Chemistry
Nov. 1964-Dec. 1966 Alfred A. Noyes Research Fellow of Chemistry

Education:
Ph.D. Engineering Science (minor physics), California Institute of Technology, 1965 (Oct. 1964)
BS Engineering (Highest Honors), University of California, Los Angeles, 1960.

Selected Awards and Honors (since 1984)
• Elected Member of National Academy of Science (1984)
• Elected Member of International Academy of Quantum Molecular Science (1986)
• Elected Fellow of American Physical Society (1988)
• Winner American Chemical Society Award for Computers in Chemistry (1988)
• Elected Fellow of American Association for the Advancement of Science (1990)
• Awarded Feynman Prize for Nanotechnology Theory (1999)
• Awarded Richard Chase Tolman Prize from the Southern California Section ACS (2000)
• Named ISI Highly Cited Chemist for 1981-2001 (http://isihighlycited.com)
• Awarded Honoris Causa Philosophia Doctorem, Chemistry, Uppsala U., Sweden, January 2004
• Awarded American Chemical Society Award for Theoretical Chemistry (2007)
• Elected Fellow of the Royal Society Chemistry (2008)
• Awarded NASA Space Sciences Award for Space Shuttle Sensor (2009)
• Elected Fellow of American Academy of Arts and Sciences (2010)
• Awarded NASA Space Sciences Award for polymer films (2012)
• World Class University Professor in the Energy, Environment, Water, Sustainability (EEWS) Graduate School; Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Korea (2009-2013)
• Award Distinguished Scientific Achievement Catalysis 7th World Congress Oxidation Catalysis (2013)
• IISc-DST Centenary Chair Professor at the Indian Institute of Science, Bangalore India, 2015
• Named ISI Highly Cited Chemist for 2014 (http://isihighlycited.com)
• Named ISI Highly Cited Chemist for 2015 (http://isihighlycited.com)
• Named ISI Highly Cited Chemist for 2016 (http://isihighlycited.com)

Selected Recent Research publications: total over 1269. (H index = 144; I-10 index 1073)
http://authors.library.caltech.edu/view/person-az/Goddard-W-A-III.html https://scholar.google.com/citations?user=yMZlErUAAAAJ&hl=en
1. H Xiao, H Shin, WA Goddard III; Synergy between Fe and Ni in the optimal performance of (Ni, Fe) OOH catalysts for the oxygen evolution reaction; PNAS 115 (23). pp. 5872-5877
2. Hyeyoung Shin, Hai Xiao, and William A. Goddard; In silico discovery of new dopants for Fe-doped Ni oxyhydroxides (Ni1-xFexOOH) catalysts for oxygen evolution reaction; J. Am. Chem. Soc., 2018,140 (22), pp 6745–6748
3. Qian, Jin; An, Qi; Fortunelli, Alessandro; Nielsen, Robert J. and Goddard, William A., III (2018) Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface. Journal of the American Chemical Society, 140 (20). pp. 6288-6297.
4. Yang, Xiaokun and Coleman, Shawn P. and Lasalvia, Jerry and Goddard, William A., III and An, Qi (2018) Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide. ACS Applied Materials & Interfaces, 10 (5). pp. 5072-5080.
5. Chad Ladewig, Tao Cheng, Michael D. Randle, Jonathan Bird, Opeyemi Olanipekun, Peter A. Dowben, Jeffry Kelber, and William A. Goddard III; Ordered three-fold symmetric graphene oxide/ buckled graphene/graphene heterostructures on MgO(111) by carbon molecular beam epitaxy; Journal of Materials Chemistry C (2018) 6, 4225 - 4233;
6. G. Li, Q. An, S. Morozov, B. Duan, P. Zhai, Q. Zhang, W. A. Goddard III and G. J. Snyder, Ideal strength and failure mechanism of thermoelectric CuInTe2 from quantum mechanics; J. Mater. Chem. A, 2018, DOI: 10.1039/C8TA03837F. TE
7. Li, Guodong and Aydemir, Umut and Duan, Bo and Agne, Matthias T. and Wang, Hongtao and Wood, Max and Zhang, Qingjie and Zhai, Pengcheng and Goddard, William A., III and Snyder, G. Jeffrey (2017) Micro- and Macro- Mechanical Properties of Thermoelectric Lead Chalcogenides. ACS Applied Materials & Interfaces . 9 (46). pp. 40488-40496.
8. Guodong and Aydemir, Umut and Morozov, Sergey I. and Wood, Max and An, Qi and Zhai, Pengcheng and Zhang, Qingjie and Goddard, William A., III and Snyder, G. Jeffrey (2017) Superstrengthening Bi_2Te_3 through Nanotwinning. Physical Review Letters, 119 (8). Art. No. 085501.
9. , Guodong and Hao, Shiqiang and Morozov, Sergey I. and Zhai, Pengcheng and Zhang, Qingjie and Goddard, William A. and Snyder, G. Jeffrey (2018) Grain Boundaries Softening Thermoelectric Oxide BiCuSeO. ACS Applied Materials & Interfaces, 10 (7). pp. 6772-6777 wag1256
10. Li, Guodong and Aydemir, Umut and Wood, Max and Goddard, William A., III and Zhai, Pengcheng and Zhang, Qingjie and Snyder, G. Jeffrey (2017) Ideal Strength and Deformation Mechanism in High-Efficiency Thermoelectric SnSe. Chemistry of Materials. 29 (5). pp. 2382-2389.
11. Crowley, Jason M. and Tahir-Kheli, Jamil and Goddard, William A., III (2016) Resolution of the Band Gap Prediction Problem for Materials Design. Journal of Physical Chemistry Letters, 2016 (7). pp. 1198-1203.