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John A. Keith - Publications

Affiliations: 
Chemical & Petroleum Engineering University of Pittsburgh, Pittsburgh, PA, United States 
Area:
Computational chemistry, catalysis
Website:
https://www.engineering.pitt.edu/JohnKeith/

55 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Maldonado AM, Hagiwara S, Choi TH, Eckert F, Schwarz K, Sundararaman R, Otani M, Keith JA. Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms. The Journal of Physical Chemistry. A. PMID 33393781 DOI: 10.1021/acs.jpca.0c08961  0.32
2020 Wang Y, Basdogan Y, Zhang T, Lankone RS, Wallace A, Fairbrother DH, Keith JA, Gilbertson LM. Unveiling the Synergistic Role of Oxygen Functional Groups in the Graphene-Mediated Oxidation of Glutathione. Acs Applied Materials & Interfaces. PMID 32940454 DOI: 10.1021/acsami.0c11539  1
2020 Maldonado AM, Basdogan Y, Berryman JT, Rempe SB, Keith JA. First-principles modeling of chemistry in mixed solvents: Where to go from here? The Journal of Chemical Physics. 152: 130902. PMID 32268733 DOI: 10.1063/1.5143207  1
2019 Basdogan Y, Groenenboom MC, Henderson E, De S, Rempe SB, Keith JA. Machine Learning Guided Approach for Studying Solvation Environments. Journal of Chemical Theory and Computation. PMID 31809056 DOI: 10.1021/acs.jctc.9b00605  1
2018 Basdogan Y, Keith JA. A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms. Chemical Science. 9: 5341-5346. PMID 30155232 DOI: 10.1039/c8sc01424h  1
2018 Ilic S, Pandey Kadel U, Basdogan Y, Keith JA, Glusac KD. Thermodynamic Hydricities of Biomimetic Organic Hydride Donors. Journal of the American Chemical Society. PMID 29547268 DOI: 10.1021/jacs.7b13526  1
2017 Saravanan K, Kitchin JR, von Lilienfeld OA, Keith JA. Alchemical Predictions for Computational Catalysis: Potential and Limitations. The Journal of Physical Chemistry Letters. PMID 28938798 DOI: 10.1021/acs.jpclett.7b01974  0.36
2017 Groenenboom MC, Keith JA. Quantum Chemical Analyses of BH4(-) and BH3 OH(-) Hydride Transfers to CO2 in Aqueous Solution with Potentials of Mean Force. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 28766822 DOI: 10.1002/cphc.201700608  1
2016 Groenenboom MC, Keith JA. Explicitly Unraveling the Roles of Counter Ions, Solvent Molecules, and Electron Correlation in Solution Phase Reaction Pathways. The Journal of Physical Chemistry. B. PMID 27662237 DOI: 10.1021/acs.jpcb.6b07606  1
2016 Groenenboom MC, Saravanan K, Zhu Y, Carr JM, Marjolin A, Faura GG, Yu EC, Dominey RN, Keith JA. Structural and Substituent Group Effects on Multielectron Standard Reduction Potentials of Aromatic N-Heterocycles. The Journal of Physical Chemistry. A. PMID 27529793 DOI: 10.1021/acs.jpca.6b07291  1
2016 Boes JR, Groenenboom MC, Keith JA, Kitchin JR. Neural network and ReaxFF comparison for Au properties International Journal of Quantum Chemistry. DOI: 10.1002/qua.25115  1
2015 Keith JA, Carter EA. Correction to "Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles". The Journal of Physical Chemistry Letters. 6: 568. PMID 26261980 DOI: 10.1021/acs.jpclett.5b00170  1
2015 Marjolin A, Keith JA. Thermodynamic descriptors for molecules that catalyze efficient CO2 electroreductions Acs Catalysis. 5: 1123-1130. DOI: 10.1021/cs501406j  1
2015 Parmelee SR, Mazzacano TJ, Zhu Y, Mankad NP, Keith JA. A heterobimetallic mechanism for c-h borylation elucidated from experimental and computational data Acs Catalysis. 5: 3689-3699. DOI: 10.1021/acscatal.5b00275  1
2015 Keith JA, Carter EA. Correction to "Theoretical insights into electrochemical CO2 reduction mechanisms catalyzed by surface-bound nitrogen heterocycles" Journal of Physical Chemistry Letters. 6: 568. DOI: 10.1021/acs.jpclett.5b00170  1
2015 Grice KA, Groenenboom MC, Manuel JDA, Sovereign MA, Keith JA. Examining the selectivity of borohydride for carbon dioxide and bicarbonate reduction in protic conditions Fuel. 150: 139-145. DOI: 10.1016/j.fuel.2015.02.007  1
2015 Keith JA, Muñoz-García AB, Lessio M, Carter EA. Cluster Models for Studying CO2 Reduction on Semiconductor Photoelectrodes Topics in Catalysis. 58: 46-56. DOI: 10.1007/s11244-014-0341-1  1
2014 Oyeyemi VB, Krisiloff DB, Keith JA, Libisch F, Pavone M, Carter EA. Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons. The Journal of Chemical Physics. 140: 044317. PMID 25669533 DOI: 10.1063/1.4862159  1
2014 Muñoz-García AB, Ritzmann AM, Pavone M, Keith JA, Carter EA. Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics. Accounts of Chemical Research. 47: 3340-8. PMID 24972154 DOI: 10.1021/ar4003174  1
2014 Oyeyemi VB, Keith JA, Carter EA. Trends in bond dissociation energies of alcohols and aldehydes computed with multireference averaged coupled-pair functional theory. The Journal of Physical Chemistry. A. 118: 3039-50. PMID 24708179 DOI: 10.1021/jp501636r  1
2014 Oyeyemi VB, Keith JA, Carter EA. Accurate bond energies of biodiesel methyl esters from multireference averaged coupled-pair functional calculations. The Journal of Physical Chemistry. A. 118: 7392-403. PMID 24621192 DOI: 10.1021/jp412727w  1
2014 Alidoust N, Toroker MC, Keith JA, Carter EA. Significant reduction in NiO band gap upon formation of Lix Ni1-x O alloys: applications to solar energy conversion. Chemsuschem. 7: 195-201. PMID 24265209 DOI: 10.1002/cssc.201300595  1
2014 Ritzmann AM, Pavone M, Muñoz-García AB, Keith JA, Carter EA. Ab initio DFT+U analysis of oxygen transport in LaCoO3: The effect of Co3+ magnetic states Journal of Materials Chemistry A. 2: 8060-8074. DOI: 10.1039/c4ta00801d  1
2014 Li P, Henkelman G, Keith JA, Johnson JK. Elucidation of aqueous solvent-mediated hydrogen-transfer reactions by ab initio molecular dynamics and nudged elastic-band studies of NaBH4 hydrolysis Journal of Physical Chemistry C. 118: 21385-21399. DOI: 10.1021/jp507872d  1
2014 Kanan DK, Keith JA, Carter EA. First-Principles Modeling of Electrochemical Water Oxidation on MnO:ZnO(001) Chemelectrochem. 1: 407-415. DOI: 10.1002/celc.201300089  1
2013 Keith JA, Grice KA, Kubiak CP, Carter EA. Elucidation of the selectivity of proton-dependent electrocatalytic CO2 reduction by fac-Re(bpy)(CO)3Cl. Journal of the American Chemical Society. 135: 15823-9. PMID 24053131 DOI: 10.1021/ja406456g  1
2013 Benson EE, Sampson MD, Grice KA, Smieja JM, Froehlich JD, Friebel D, Keith JA, Carter EA, Nilsson A, Kubiak CP. The electronic states of rhenium bipyridyl electrocatalysts for CO2 reduction as revealed by X-ray absorption spectroscopy and computational quantum chemistry. Angewandte Chemie (International Ed. in English). 52: 4841-4. PMID 23526656 DOI: 10.1002/anie.201209911  1
2013 Ritzmann AM, Muñoz-García AB, Pavone M, Keith JA, Carter EA. Ab initio evaluation of oxygen diffusivity in LaFeO3: The role of lanthanum vacancies Mrs Communications. 3: 161-166. DOI: 10.1557/mrc.2013.28  1
2013 Keith JA, Carter EA. Electrochemical reactivities of pyridinium in solution: Consequences for CO2 reduction mechanisms Chemical Science. 4: 1490-1496. DOI: 10.1039/c3sc22296a  1
2013 Keith JA, Carter EA. Theoretical insights into electrochemical CO2 reduction mechanisms catalyzed by surface-bound nitrogen heterocycles Journal of Physical Chemistry Letters. 4: 4058-4063. DOI: 10.1021/jz4021519  1
2013 Ritzmann AM, Muñoz-García AB, Pavone M, Keith JA, Carter EA. Ab Initio DFT+U analysis of oxygen vacancy formation and migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50) Chemistry of Materials. 25: 3011-3019. DOI: 10.1021/cm401052w  1
2013 Kanan DK, Keith JA, Carter EA. Water adsorption on MnO:ZnO(001) - From single molecules to bilayer coverage Surface Science. 617: 218-224. DOI: 10.1016/j.susc.2013.07.023  1
2012 Keith JA, Carter EA. Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl Radicals. Journal of Chemical Theory and Computation. 8: 3187-3206. PMID 26605730 DOI: 10.1021/ct300295g  1
2012 Oyeyemi VB, Keith JA, Pavone M, Carter EA. Insufficient Hartree-Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures. The Journal of Physical Chemistry Letters. 3: 289-93. PMID 26285841 DOI: 10.1021/jz201564g  1
2012 Keith JA, Behenna DC, Sherden N, Mohr JT, Ma S, Marinescu SC, Nielsen RJ, Oxgaard J, Stoltz BM, Goddard WA. The reaction mechanism of the enantioselective Tsuji allylation: inner-sphere and outer-sphere pathways, internal rearrangements, and asymmetric C-C bond formation. Journal of the American Chemical Society. 134: 19050-60. PMID 23102088 DOI: 10.1021/ja306860n  1
2012 Liao P, Keith JA, Carter EA. Water oxidation on pure and doped hematite (0001) surfaces: prediction of Co and Ni as effective dopants for electrocatalysis. Journal of the American Chemical Society. 134: 13296-309. PMID 22788792 DOI: 10.1021/ja301567f  1
2012 Keith JA, Carter EA. Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2. Journal of the American Chemical Society. 134: 7580-3. PMID 22524790 DOI: 10.1021/ja300128e  1
2012 Oyeyemi VB, Keith JA, Pavone M, Carter EA. Insufficient Hartree-Fock exchange in hybrid DFT functionals produces bent alkynyl radical structures Journal of Physical Chemistry Letters. 3: 289-293. DOI: 10.1021/jz201564g  1
2012 Keith JA, Carter EA. Quantum chemical benchmarking, validation, and prediction of acidity constants for substituted pyridinium ions and pyridinyl radicals Journal of Chemical Theory and Computation. 8: 3187-3206. DOI: 10.1021/ct300295g  1
2011 Kleiner K, Comas-Vives A, Naderian M, Mueller JE, Fantauzzi D, Mesgar M, Keith JA, Anton J, Jacob T. Multiscale modeling of Au-island ripening on Au(100) Advances in Physical Chemistry. 2011. DOI: 10.1155/2011/252591  1
2011 Keith JA, Anton J, Kaghazchi P, Jacob T. Modeling Catalytic Reactions on Surfaces with Density Functional Theory Modeling and Simulation of Heterogeneous Catalytic Reactions. 1-38. DOI: 10.1002/9783527639878.ch1  1
2010 Gao W, Keith JA, Anton J, Jacob T. Theoretical elucidation of the competitive electro-oxidation mechanisms of formic acid on Pt(111). Journal of the American Chemical Society. 132: 18377-85. PMID 21117692 DOI: 10.1021/ja1083317  1
2010 Keith JA, Jacob T. Theoretical studies of potential-dependent and competing mechanisms of the electrocatalytic oxygen reduction reaction on Pt(111). Angewandte Chemie (International Ed. in English). 49: 9521-5. PMID 21038401 DOI: 10.1002/anie.201004794  1
2010 Keith JA, Jacob T. Atomic-level elucidation of the initial stages of self-assembled monolayer metallization and nanoparticle formation. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 12381-6. PMID 20845415 DOI: 10.1002/chem.201001396  1
2010 Keith JA, Jerkiewicz G, Jacob T. Theoretical investigations of the oxygen reduction reaction on Pt(111). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 2779-94. PMID 20726030 DOI: 10.1002/cphc.201000286  1
2010 Gao W, Keith JA, Anton J, Jacob T. Oxidation of formic acid on the Pt(111) surface in the gas phase. Dalton Transactions (Cambridge, England : 2003). 39: 8450-6. PMID 20714626 DOI: 10.1039/c0dt00404a  1
2010 Anderson BJ, Keith JA, Sigman MS. Experimental and computational study of a direct O2-coupled Wacker oxidation: water dependence in the absence of Cu salts. Journal of the American Chemical Society. 132: 11872-4. PMID 20687555 DOI: 10.1021/ja1057218  1
2010 Keith JA, Fantauzzi D, Jacob T, Van Duin ACT. Reactive forcefield for simulating gold surfaces and nanoparticles Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.235404  1
2010 Keith JA, Jacob T. Theoretical studies of Pd metal deposition on the √3 × √3 4-mercaptopyridine self-assembled monolayer Electrochimica Acta. 55: 8258-8262. DOI: 10.1016/j.electacta.2010.04.027  1
2009 Keith JA, Nielsen RJ, Oxgaard J, Goddard WA, Henry PM. Comment on "mechanism and kinetics of the wacker process: A quantum mechanical approach" Organometallics. 28: 1618-1619. DOI: 10.1021/om800013p  1
2009 Keith JA, Henry PM. The mechanism of the wacker reaction: A tale of two hydroxypalladations Angewandte Chemie - International Edition. 48: 9038-9049. DOI: 10.1002/anie.200902194  1
2008 Lu JY, Keith JA, Shen WZ, Schürmann M, Preut H, Jacob T, Arndt HD. Regioselective de novo synthesis of cyanohydroxypyridines with a concerted cycloaddition mechanism. Journal of the American Chemical Society. 130: 13219-21. PMID 18783223 DOI: 10.1021/ja804078v  1
2007 Keith JA, Nielsen RJ, Oxgaard J, Goddard WA. Unraveling the Wacker oxidation mechanisms. Journal of the American Chemical Society. 129: 12342-3. PMID 17880213 DOI: 10.1021/ja072400t  1
2007 Keith JA, Behenna DC, Mohr JT, Ma S, Marinescu SC, Oxgaard J, Stoltz BM, Goddard WA. The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands. Journal of the American Chemical Society. 129: 11876-7. PMID 17824701 DOI: 10.1021/ja070516j  1
2006 Keith JA, Oxgaard J, Goddard WA. Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation. Journal of the American Chemical Society. 128: 3132-3. PMID 16522079 DOI: 10.1021/ja0533139  1
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