John A. Keith
John A. Keith
R.K. Mellon Faculty Fellow in Energy, Associate Professor, Chemical & Petroleum Engineering, PITT
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Water oxidation on pure and doped hematite (0001) surfaces: Prediction of Co and Ni as effective dopants for electrocatalysis
P Liao, JA Keith, EA Carter
Journal of the American Chemical Society 134 (32), 13296-13309, 2012
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
JA Keith, V Vassilev-Galindo, B Cheng, S Chmiela, M Gastegger, ...
Chemical Reviews 121 (16), 9816-9872, 2021
Using nature’s blueprint to expand catalysis with Earth-abundant metals
RM Bullock, JG Chen, L Gagliardi, PJ Chirik, OK Farha, CH Hendon, ...
Science 369 (6505), eabc3183, 2020
The mechanism of the Wacker reaction: a tale of two hydroxypalladations
JA Keith, PM Henry
Angewandte Chemie International Edition 48 (48), 9038-9049, 2009
Elucidation of the Selectivity of Proton-Dependent Electrocatalytic CO2 Reduction by fac-Re(bpy)(CO)3Cl
JA Keith, KA Grice, CP Kubiak, EA Carter
Journal of the American Chemical Society 135 (42), 15823-15829, 2013
Theoretical Studies of Potential‐Dependent and Competing Mechanisms of the Electrocatalytic Oxygen Reduction Reaction on Pt (111)
JA Keith, T Jacob
Angewandte Chemie International Edition 49 (49), 9521-9525, 2010
Theoretical Investigations of the Oxygen Reduction Reaction on Pt (111)
JA Keith, G Jerkiewicz, T Jacob
ChemPhysChem 11 (13), 2779-2794, 2010
Theoretical elucidation of the competitive electro-oxidation mechanisms of formic acid on Pt (111)
W Gao, JA Keith, J Anton, T Jacob
Journal of the American Chemical Society 132 (51), 18377-18385, 2010
Theoretical Insights into Pyridinium-Based Photoelectrocatalytic Reduction of CO2
JA Keith, EA Carter
Journal of the American Chemical Society 134 (18), 7580-7583, 2012
Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50)
AM Ritzmann, AB Muñoz-García, M Pavone, JA Keith, EA Carter
Chemistry of Materials 25 (15), 3011-3019, 2013
The Electronic States of Rhenium Bipyridyl Electrocatalysts for CO2 Reduction as Revealed by X‐ray Absorption Spectroscopy and Computational Quantum Chemistry
EE Benson, MD Sampson, KA Grice, JM Smieja, JD Froehlich, D Friebel, ...
Angewandte Chemie 125 (18), 4941-4944, 2013
The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands
JA Keith, DC Behenna, JT Mohr, S Ma, SC Marinescu, J Oxgaard, ...
Journal of the American Chemical Society 129 (39), 11876-11877, 2007
Electrochemical reactivities of pyridinium in solution: consequences for CO 2 reduction mechanisms
JA Keith, EA Carter
Chemical Science 4 (4), 1490-1496, 2013
Unraveling the Wacker Oxidation Mechanisms
JA Keith, RJ Nielsen, J Oxgaard, WA Goddard III
Journal of the American Chemical Society 129 (41), 12342-12343, 2007
Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics
AB Muñoz-García, AM Ritzmann, M Pavone, JA Keith, EA Carter
Accounts of chemical research 47 (11), 3340-3348, 2014
The reaction mechanism of the enantioselective Tsuji allylation: inner-sphere and outer-sphere pathways, internal rearrangements, and asymmetric C–C bond formation
JA Keith, DC Behenna, N Sherden, JT Mohr, S Ma, SC Marinescu, ...
Journal of the American Chemical Society 134 (46), 19050-19060, 2012
Quantum chemical benchmarking, validation, and prediction of acidity constants for substituted pyridinium ions and pyridinyl radicals
JA Keith, EA Carter
Journal of chemical theory and computation 8 (9), 3187-3206, 2012
Ab initio DFT+ U analysis of oxygen transport in LaCoO 3: The effect of Co 3+ magnetic states
AM Ritzmann, M Pavone, AB Muñoz-García, JA Keith, EA Carter
Journal of Materials Chemistry A 2 (21), 8060-8074, 2014
Free Standing Nanoporous Palladium Alloys as CO Poisoning Tolerant Electrocatalysts for the Electrochemical Reduction of CO2 to Formate
S Chatterjee, C Griego, JL Hart, Y Li, ML Taheri, J Keith, JD Snyder
ACS CATALYSIS 9 (6), 5290-5301, 2019
Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons
VB Oyeyemi, DB Krisiloff, JA Keith, F Libisch, M Pavone, EA Carter
The Journal of chemical physics 140 (4), 2014
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