Goddard, William A. - California Institute of Technology - Division of Chemistry and Chemical Engineering

个人简介

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-.

研究领域

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

近期论文

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p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb3 Due to the Breakage of Sb4-Rings Li GD; Bajaj S; Aydemir U; Hao SJ; Xiao H; Goddard WA; Zhai PC; Zhang QJ & Snyder GJ Chem. Mater., DOI: 10.1021/acs.chemmater.6b00112 (2016) Nucleation of amorphous shear bands at nanotwins in boron suboxide An Q; Reddy KM; Qian J; Hemker KJ; Chen MW & Goddard WA Nature Comm., 7 Article number: 11001 DOI:10.1038/ncomms11001 (2016) Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals Liu YY; Merinov BV & Goddard WA Proc. Nat. Acad. Sci. USA, PubMed ID27001855, DOI10.1073/pnas.1602473113 (2016) Tensile Strength of Liquids: Equivalence of Temporal and Spatial Scales in Cavitation Cai Y; Huang JY; Wu HA; Zhu MH; Goddard WA & Luo SN J. Phys. Chem. Lett., 7 (5): 806-10 DOI: 10.1021/acs.jpclett.5b02798 (2016) Discovery of Fe2P-type Ti (Zr/Hf) 2O6 Photocatalysts toward Water Splitting Meng X; Wang L; Liu D; Wen X; Zhu Q; Goddard WA & An Q Chem. Mater., 28 (5):35-134342 DOI: 10.1021/acs.chemmater.5b04256 (2016) Suppression of surface recombination in CuInSe2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation Luo S; Eisler C; Wong TH; Xiao H; Lin CE; Wu TT; Shen CH; Shieh JM; Tsai CC; Liu CW; Atwater HA; Goddard WA; Lee JH & Greer JR Acta Materialia, 106: Pages 171-181 doi:10.1016/j.actamat.2016.01.021 (2016) Quantum Mechanical and Experimental Validation that Cyclobis(paraquat-p-phenylene) Forms a 1:1 Inclusion Complex with Tetrathiafulvalene Hartlieb KJ; Liu WG; Fahrenbach AC; Blackburn AK; Frasconi M; Hafezi N; Dey SK; Sarjeant AA; Stern CL; Goddard WA & Stoddart JF Chem. Eur. J., 1 (22): 2736-2745 (2016) Oligorotaxane Radicals under Orders Wang Y; Frasconi M; Liu WG; Sun JL; Wu YL; Nassar MS; Botros YY; Goddard WA; Wasielewski MR & Stoddart JF ACS Cent. Sci., Article ASAP, DOI: 10.1021/acscentsci.5b00377 (2016) Non-Radiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces and Geometry Brown AM; Sundararaman R; Narang P; Goddard WA & Atwater HA ACS Nano, DOI: 10.1021/acsnano.5b06199, (2015) First-principles Modeling of Ni 4 M (M = Co, Fe and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming Tsai HC; Morozov SI; Yu TH; Merinov BV & Goddard WA J. Phys. Chem. C, DOI: 10.1021/acs.jpcc.5b06847 (2015) Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling Naserifar S; Zybin SV; Ye CC & Goddard WA J. Mater. Chem. A, DOI: 10.1039/C5TA06426K (2015) Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu(111) Xiao H; Cheng T; Goddard WA & Sundararaman R J. Am. Chem. Soc., DOI: 10.1021/jacs.5b11390 (2015) Reaction Mechanism for Ammonia Activation in the Selective Ammoxidation of Propene on Bismuth Molybdates Pudar S & Goddard WA J. Phys. Chem. C, 119 (49): 27370-27381 (2015) Holey Graphene as a Weed Barrier for Molecules Gethers ML; Thomas JC; Jiang S; Weiss NO; Duan X; Goddard, WA & Weiss, PS ACS Nano, 9 (11): 10909-10915 (2015) Solvation effects on the band edge positions of photocatalysts from first principles Ping Y; Sundararaman R & Goddard WA Phys. Chem. Chem. Phys., ISSN 1463-9076. DOI: 10.1039/c5cp05740j (2015) Free Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface Including Multiple Layers of Explicit Solvent at pH 0 Cheng T; Xiao H & Goddard WA J Phys. Chem. Lett., DOI:10.1021/acs.jpclett.5b02247 (2015) Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor Scott C; Ahn KH; Graf ST; Goddard WA; Kendall DA & Abrol R J Chem. Inf. Model., DOI:10.1021/acs.jcim.5b00581 (2015) Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3 Li GD; An Q; Goddard WA; Hanus R; Zhai PC; Zhang QJ & Snyder GJ Acta Materialia, 1 (103):775-780. DOI: 10.1016/j.actamat.2015.11.021 (2016) Prediction of the Chapman-Jouguet Chemical Equilibrium State in a Detonation Wave from First Principles Based Reactive Molecular Dynamics Guo D; Zybin SV; An Q; Goddard WA & Huang FL Phys. Chem. Chem. Phys., 1 (18): 2015-2022 DOI: 10.1039/C5CP04516A (2016) Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material Mendoza-Cortes JL; An Q; Goddard III WA; Ye C & Zybin SV J. Comp. Chem., 1 (47): 163-167 DOI: 10.1002/jcc.23893 (2015)