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