<h1>Goddard, William</h1>
<h2>Conference Item from <a href="https://authors.library.caltech.edu">CaltechAUTHORS</a></h2>
<ul>
<li>Goddard, William Andrew and Cusumano, Alexander, el al. (2021) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20211214-203518334">Generalized valence bond ideas</a></li>
<li>Cusumano, Alexander and Goddard, William Andrew, el al. (2021) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20211214-174138725">Reductive elimination from palladium(II) via a [π2s + π2s + σ2s + σ2s] pericyclic reaction</a></li>
<li>Goddard, William Andrew and Kwon, Soonho, el al. (2021) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20211214-175234930">Grand canonical quantum mechanics with applications to mechanism and rates for electrocatalysis</a></li>
<li>Goddard, William Andrew (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200219-074813673">Mechanisms for selective activation of C2, C3, and C4 alkanes, suggestions for improvements</a></li>
<li>Goddard, William Andrew (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200219-153946006">Multiscale simulations of polymer and ionic liquid electrolytes in Li batteries</a></li>
<li>Goddard, William Andrew (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200219-083752578">Atomistic level mechanisms for CO₂ reduction, O₂ reduction, N₂ reduction, O₂ Evolution, and H₂ evolution from quantum mechanics</a></li>
<li>Holland, Ryan Lynn and Tubbs, Holly M., el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200430-073830291">Electrocatalytic water oxidation using (bpy)₂Co-based precursors</a></li>
<li>Geer, Ana and Jia, Xiaofan, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200430-094451257">Electrocatalytic water oxidation by a trinuclear copper complex</a></li>
<li>Flores Espinosa, Michelle M. and Xu, Mingjie, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200430-092711236">B2-phase intermetallic palladium copper nanowires enable enhanced electrocatalysis</a></li>
<li>Choi, Chungseok and Cheng, Tao, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200430-100809890">Unique star decahedron Cu nanocatalyst with highly active hydrocarbon production</a></li>
<li>Goddard, William A. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190708-150756164">Molecular dynamics simulations of biomacromolecular systems</a></li>
<li>Gu, Shunyan and Taylor, Kathleen Hall, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190830-093145316">Use of ligand steric properties to control the thermodynamics and kinetics of oxidative addition and reductive elimination with pincer-ligated Rh complexes</a></li>
<li>Goddard, William Andrew (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190325-084157321">Reaction mechanisms and design of electrocatalysts: oxygen reduction reaction (ORR), CO_2 reduction reaction (CO_2RR), and oxygen evolution reaction (OER)</a></li>
<li>Nielsen, Robert and Huang, Yufeng, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190325-084905992">Computational methods for the determination of electrocatalytic mechanisms</a></li>
<li>Soniat, Marielle and Tesfaye, Meron, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190830-091509189">Multiscale modeling of time-dependent CO_2 and N_2 permeation through a glassy polymer at steady and non-steady state</a></li>
<li>Goddard, William Andrew (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190325-083956080">Quantum mechanics based reaction mechanisms for heterogeneous catalysis: Selective oxidation and ammoxidation of alkanes and NH_3 synthesis</a></li>
<li>Nielsen, Robert J. and Goddard, William A. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190325-095812526">Bonding, mechanism and kinetics of water oxidation over oxide catalysts</a></li>
<li>Goddard, William (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20181101-110208946">Quantum mechanics based mechanisms for selective activation of hydrocarbons by mixed metal oxide heterogeneous catalysts - A tribute to Robert Grasselli</a></li>
<li>Schwartz, Nichole and Boaz, Nicholas, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20181108-144800620">Hypervalent iodine oxides and chloride for the conversion of light alkanes to mono-functionalized products: A radical-based process for selective partial oxidation</a></li>
<li>Nielsen, Robert J. and Huang, Yufeng, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180626-083227927">Mechanistic insights from sulfide and oxide catalysts</a></li>
<li>Cheng, Tao and Wang, Zhijiang, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180413-151836926">Nature of the active sites for carbon dioxide reduction on metal nanoparticles: suggestions for optimizing performance</a></li>
<li>Schwartz, Nichole and Kalman, Steven, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180713-125627396">Photolytic conversion of light alkanes to alkyl esters by iodine oxides and chloride salts in non-superacidic media</a></li>
<li>Goddard, William A. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180413-102720308">What Bob Parr has wrought: Quantum mechanics based reaction mechanisms for electrocatalysis</a></li>
<li>Gunnoe, T. and Groves, John, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180705-092742034">Conversion of light alkanes to alkyl esters and chlorides using iodine oxides and chlorides: Radical versus non-radical pathways</a></li>
<li>Goddard, William (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170912-082346358">Quantum mechanics based mechanisms for electrocatalytic reduction of CO_2 and CO</a></li>
<li>Yu, Ted and Quang, Ly, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170911-152800718">Comparing the oxygen reduction reaction on armchair and zigzag edges from quantum mechanics</a></li>
<li>Goddard, William (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170911-160715572">Reaction mechanisms in heterogeneous catalysis and electrocatalysis involving cooperation between different sites from quantum mechanics</a></li>
<li>Gunnoe, T. and Groves, John, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180501-151359348">Partial oxidation of light alkanes by iodine oxides</a></li>
<li>Arias, Gabriel and Humphrey, Nicholas, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180427-100731356">DFT simulation of nitrogen-doped graphene as an ORR catalyst in fuel cells</a></li>
<li>Humphrey, Nicholas and Rodriguez, Roberto, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180501-160248473">DFT simulation of edge halogenated nanosheets as an ORR catalyst in fuel cells</a></li>
<li>Schwartz, Nichole and Fortman, George, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180502-084514297">Selective partial oxidation of light alkanes using iodine oxides and halides</a></li>
<li>Cheng, Tao and Xiao, Hai, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170523-104956256">Reaction mechanisms for the electrochemical reduction of CO_2 on the Cu(100) surface from quantum mechanics free energy calculations with explicit water</a></li>
<li>Goddard, William A. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170503-150347390">First-principles based multiscale multiparadigm methods with applications to complex material</a></li>
<li>Nielsen, Robert J. and Cheng, Mujeng, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160413-130958292">Metal-carbon bond functionalization in the context of methane oxidation</a></li>
<li>Johnson, Samantha I. and Corona, Sydney L., el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160413-110622091">DFT study of an unusual proton-relay role for Cp* in hydrogen evolution catalysis</a></li>
<li>Chen, D. and Shi, C., el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160406-102411816">Fractal arrangement of atomic structures in metallic glasses</a></li>
<li>Goddard, William and An, Qi, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160331-155552955">Detailed reaction mechanisms for heterogeneous catalysis</a></li>
<li>Dong, Sijia S. and Abrol, Ravinder, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160413-141323721">Towards an energy landscape of G protein-coupled receptor (GPCR) activation using hybrid methods</a></li>
<li>Goddard, William and Cheng, Tao, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160331-093542250">Detailed reaction mechanisms for oxygen-reduction and CO_2-reduction reactions at electrode surfaces</a></li>
<li>Lam, Yan Choi and Nielsen, Robert J., el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160414-084344138">Electrochemical CO2 reduction catalyzed by Mn catalysts: DFT investigations point to strategies for overpotential reduction and activity improvement</a></li>
<li>Johnson, Samantha I. and Nielsen, Robert J., el al. (2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20151021-132151821">CO2 reduction mechanisms by (PoCoP)Ir and (PeXeP)Co pincer catalysts for production of formate and CO</a></li>
<li>Johnson, Samantha I. and Nielsen, Robert J., el al. (2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20150918-135320953">Mechanistic insights into C-H activation using (phebox)Ir compounds</a></li>
<li>Goddard, William A. (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20140812-110158163">New catalysts for activation and functionalization of alkane CH bonds</a></li>
<li>Goddard, William A., III and Merinov, Boris, el al. (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20140423-111155116">First principles based theory and applications to understanding and developing improved catalysts and membranes for fuel cells</a></li>
<li>Goddard, William A. (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20140505-160741606">Detailed reaction mechanisms for selective heterogeneous catalysis of alkanes to oxygenates</a></li>
<li>Liu, Wei-Guang and Sberegaeva, Anna, el al. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20131016-082737250">First principle study on the mechanism of O2 activation by Pt(II) monomethyl complex</a></li>
<li>Cheng, Chuyang and Li, Hao, el al. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20140213-133442920">Molecular Pumps that drives a system away from equilibrium</a></li>
<li>Goddard, William A. and Nielsen, Robert J., el al. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20131016-130212078">First principles-based methods for chemical mechanisms in advanced batteries and energy storage materials</a></li>
<li>Goddard, William A. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20131016-082502274">First-principles multiscale multiparadigm methods for applications to energy production, storage, and utilization</a></li>
<li>Goddard, William A., III and Nielsen, Robert J., el al. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20130729-104103263">First principles based theory and applications to understanding and developing new catalysts for energy and fuels</a></li>
<li>Goddard, William A., III and Mishra, Himanshu, el al. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20130729-103126540">First principles based theory complemented with electrospray ionization mass spectrometry to address environmental abiotic and biotic reactions</a></li>
<li>Kirkpatrick, Andrea and Heo, Jiyoung, el al. (2012) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20120822-095339871">Predicting the agonist-bound structures of the glucagon-like peptide 1 receptor, a class B G protein-coupled receptor</a></li>
<li>Goddard, William A., III and Cheng, Mu-Jeng, el al. (2012) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20120822-105841903">Structures, mechanisms, and spectroscopic signatures of catalytic reactions on surfaces</a></li>
<li>Goddard, William A. and Pascal, Tod, el al. (2012) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20120821-142736508">New methods for predicting structures, transformations, dynamics, and free energies of macromolecular systems</a></li>
<li>Goddard, William A. (2012) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20120822-094607639">Mechanism of the oxygen reduction reaction from DFT calculations: Implications for improved catalysts</a></li>
</ul>