headshot of John Keith

John Keith

Associate Professor
R.K. Mellon Faculty Fellow in Energy
Visit Dr. Keith's Lab Site Twitter Chem/Petroleum Engineering

overview

Computational research at the confluence of chemistry, applied physics, materials science, and engineering.

about

(2014) Pittsburgh Business Times Who's Who in Energy.

(2013) R.K. Mellon Faculty Fellow in Energy.

(2008 - 2010) Alexander von Humboldt Postdoctoral Fellowship.

(2000) American Chemical Society Analytical Chemistry Award.

Postdoctoral in Mechanical & Aerospace Engineering, Princeton University, 2010 - 2013

Postdoctoral in Electrochemistry, University of Ulm, 2007 - 2010

PhD, Chemistry, California Institute of Technology, 2002 - 2007

BA, Chemistry, Wesleyan University, 1997 - 2001

Alaufey, R., Zhao, L., Lindsay, A., Siboonruang, T., Wu, Q., Keith, J.A., Wood, E., & Tang, M. (2024). Interplay between Catalyst Corrosion and Homogeneous Reactive Oxygen Species in Electrochemical Ozone Production. ACS Catalysis, 14(9), 6868-6880.American Chemical Society (ACS). doi: 10.1021/acscatal.4c01317.

Eikey, E.A., Maldonado, A.M., Griego, C.D., von Rudorff, G.F., & Keith, J.A. (2022). Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states. JOURNAL OF CHEMICAL PHYSICS, 156(6), 064106.AIP Publishing. doi: 10.1063/5.0079483.

Eikey, E.A., Maldonado, A.M., Griego, C.D., von Rudorff, G.F., & Keith, J.A. (2022). Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen. JOURNAL OF CHEMICAL PHYSICS, 156(20), 204111.AIP Publishing. doi: 10.1063/5.0079487.

Keith, J.A., McKone, J.R., Snyder, J.D., & Tang, M.H. (2022). Deeper learning in electrocatalysis: realizing opportunities and addressing challenges. CURRENT OPINION IN CHEMICAL ENGINEERING, 36, 100824.Elsevier BV. doi: 10.1016/j.coche.2022.100824.

Zulueta, B., Tulyani, S.V., Westmoreland, P.R., Frisch, M.J., Petersson, E.J., Petersson, G.A., & Keith, J.A. (2022). A Bond-Energy/Bond-Order and Populations Relationship. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18(8), 4774-4794.American Chemical Society (ACS). doi: 10.1021/acs.jctc.2c00334.

Gentry, B.M., Choi, T.H., Belfield, W.S., & Keith, J.A. (2021). Computational predictions of metal-macrocycle stability constants require accurate treatments of local solvent and pH effects. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(15), 9189-9197.Royal Society of Chemistry (RSC). doi: 10.1039/d1cp00611h.

Griego, C.D., Kitchin, J.R., & Keith, J.A. (2021). Acceleration of catalyst discovery with easy, fast, and reproducible computational alchemy. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 121(1).Wiley. doi: 10.1002/qua.26380.

Griego, C.D., Maldonado, A.M., Zhao, L., Zulueta, B., Gentry, B.M., Lipsman, E., Choi, T.H., & Keith, J.A. (2021). Computationally Guided Searches for Efficient Catalysts through Chemical/Materials Space: Progress and Outlook. JOURNAL OF PHYSICAL CHEMISTRY C, 125(12), 6495-6507.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.0c11345.

Keith, J.A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Mueller, K.R., & Tkatchenko, A. (2021). Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems. CHEMICAL REVIEWS, 121(16), 9816-9872.American Chemical Society (ACS). doi: 10.1021/acs.chemrev.1c00107.

Lansing, J.L., Zhao, L., Siboonruang, T., Attanayake, N.H., Leo, A.B., Fatouros, P., Park, S.M., Graham, K.R., Keith, J.A., & Tang, M. (2021). Gd-Ni-Sb-SnO2 electrocatalysts for active and selective ozone production. AICHE JOURNAL, 67(12).Wiley. doi: 10.1002/aic.17486.

Maldonado, A.M., Hagiwara, S., Choi, T.H., Eckert, F., Schwarz, K., Sundararaman, R., Otani, M., & Keith, J.A. (2021). Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms. JOURNAL OF PHYSICAL CHEMISTRY A, 125(1), 154-164.American Chemical Society (ACS). doi: 10.1021/acs.jpca.0c08961.

Zhuang, H., Keith, J., & Martinez, T. (2021). A Tribute to Emily A. Carter. JOURNAL OF PHYSICAL CHEMISTRY A, 125(8), 1669-1670.American Chemical Society (ACS). doi: 10.1021/acs.jpca.0c10468.

Zhuang, H., Keith, J., & Martinez, T. (2021). A Tribute to Emily A. Carter. JOURNAL OF PHYSICAL CHEMISTRY C, 125(8), 4331-4332.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.0c10469.

Basdogan, Y., Groenenboom, M.C., Henderson, E., De, S., Rempe, S.B., & Keith, J.A. (2020). Machine Learning-Guided Approach for Studying Solvation Environments. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(1), 633-642.American Chemical Society (ACS). doi: 10.1021/acs.jctc.9b00605.

Basdogan, Y., Maldonado, A.M., & Keith, J.A. (2020). Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 10(2).Wiley. doi: 10.1002/wcms.1446.

Bullock, R.M., Chen, J.G., Gagliardi, L., Chirik, P.J., Farha, O.K., Hendon, C.H., Jones, C.W., Keith, J.A., Klosin, J., Minteer, S.D., Morris, R.H., Radosevich, A.T., Rauchfuss, T.B., Strotman, N.A., Vojvodic, A., Ward, T.R., Yang, J.Y., & Surendranath, Y. (2020). Using nature's blueprint to expand catalysis with Earth-abundant metals. Science, 369(6505).American Association for the Advancement of Science (AAAS). doi: 10.1126/science.abc3183.

Bullock, R.M., Chen, J.G., Gagliardi, L., Chirik, P.J., Farha, O.K., Hendon, C.H., Jones, C.W., Keith, J.A., Klosin, J., Minteer, S.D., Morris, R.H., Radosevich, A.T., Rauchfuss, T.B., Strotman, N.A., Vojvodic, A., Ward, T.R., Yang, J.Y., & Surendranath, Y. (2020). Using nature's blueprint to expand catalysis with Earth-abundant metals. SCIENCE, 369(6505), 786-+. doi: 10.1126/science.abc3183.

Gentry, B.M., Perry, R., Laurie, T., Beckman, E.J., Enick, R.M., & Keith, J.A. (2020). Sugar Acetate-based Low Molecular Weight Organogelators. CHEMISTRY LETTERS, 49(9), 1026-1029.Oxford University Press (OUP). doi: 10.1246/cl.200333.

Griego, C.D., Zhao, L., Saravanan, K., & Keith, J.A. (2020). Machine learning corrected alchemical perturbation density functional theory for catalysis applications. AICHE JOURNAL, 66(12).Wiley. doi: 10.1002/aic.17041.

Groenenboom, M.C., Anderson, R.M., Wollmershauser, J.A., Horton, D.J., Policastro, S.A., & Keith, J.A. (2020). Combined Neural Network Potential and Density Functional Theory Study of TiAl2O5 Surface Morphology and Oxygen Reduction Reaction Overpotentials. JOURNAL OF PHYSICAL CHEMISTRY C, 124(28), 15171-15179.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.0c02093.

Keith, J.A. (2020). Computational Quantum Chemical Explorations of Chemical/Material Space for Efficient Electrocatalysts. The Electrochemical Society Interface, 29(2), 63-66.The Electrochemical Society. doi: 10.1149/2.f09202if.

Maldonado, A.M., Basdogan, Y., Berryman, J.T., Rempe, S.B., & Keith, J.A. (2020). First-principles modeling of chemistry in mixed solvents: Where to go from here?. JOURNAL OF CHEMICAL PHYSICS, 152(13), 130902.AIP Publishing. doi: 10.1063/1.5143207.

Wang, Y., Basdogan, Y., Zhang, T., Lankone, R.S., Wallace, A.N., Fairbrother, D.H., Keith, J.A., & Gilbertson, L.M. (2020). Unveiling the Synergistic Role of Oxygen Functional Groups in the Graphene-Mediated Oxidation of Glutathione. ACS APPLIED MATERIALS & INTERFACES, 12(41), 45753-45762.American Chemical Society (ACS). doi: 10.1021/acsami.0c11539.

Basdogan, Y., Groenenboom, M.C., Henderson, E., De, S., Rempe, S.B., & Keith, J.A. (2019). Machine Learning-Guided Approach for Studying Solvation Environments. Journal of Chemical Theory and Computation. doi: 10.1021/acs.jctc.9b00605v.

Chatterjee, S., Griego, C., Hart, J.L., Li, Y., Taheri, M.L., Keith, J., & Snyder, J.D. (2019). Free Standing Nanoporous Palladium Alloys as CO Poisoning Tolerant Electrocatalysts for the Electrochemical Reduction of CO2 to Formate. ACS CATALYSIS, 9(6), 5290-5301.American Chemical Society (ACS). doi: 10.1021/acscatal.9b00330.

Griego, C.D., Saravanan, K., & Keith, J.A. (2019). Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts. ADVANCED THEORY AND SIMULATIONS, 2(4).Wiley. doi: 10.1002/adts.201800142.

Banerjee, J., Koronaios, P., Morganstein, B., Geib, S.J., Enick, R.M., Keith, J.A., Beckman, E.J., & Velankar, S.S. (2018). Liquids That Freeze When Mixed: Cocrystallization and Liquid-Liquid Equilibrium in Polyoxacyclobutane-Water Mixtures. MACROMOLECULES, 51(8), 3176-3183.American Chemical Society (ACS). doi: 10.1021/acs.macromol.8b00239.

Basdogan, Y., & Keith, J.A. (2018). A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms. CHEMICAL SCIENCE, 9(24), 5341-5346.Royal Society of Chemistry (RSC). doi: 10.1039/c8sc01424h.

Chido, M.T., Koronaios, P., Saravanan, K., Adams, A.P., Geib, S.J., Zhu, Q., Sunkara, H.B., Velankar, S.S., Enick, R.M., Keith, J.A., & Star, A. (2018). Oligomer Hydrate Crystallization Improves Carbon Nanotube Memory. CHEMISTRY OF MATERIALS, 30(11), 3813-3818.American Chemical Society (ACS). doi: 10.1021/acs.chemmater.8b00964.

Groenenboom, M.C., Saravanan, K., & Keith, J.A. (2018). Chapter 5. Homogeneous M(bpy)(CO)3X and Aromatic N-heterocycle Catalysts for CO2 Reduction. In Electrochemical Reduction of Carbon Dioxide. 2018-January, (pp. 111-135).Royal Society of Chemistry. doi: 10.1039/9781782623809-00111.

Ilic, S., Kadel, U.P., Basdogan, Y., Keith, J.A., & Glusac, K.D. (2018). Thermodynamic Hydricities of Biomimetic Organic Hydride Donors. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140(13), 4569-4579.American Chemical Society (ACS). doi: 10.1021/jacs.7b13526.

Kanal, I.Y., Keith, J.A., & Hutchison, G.R. (2018). A sobering assessment of small-molecule force field methods for low energy conformer predictions. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118(5).Wiley. doi: 10.1002/qua.25512.

Vo, M.N., Basdogan, Y., Derksen, B.S., Proust, N., Cox, G.A., Kowall, C., Keith, J.A., & Johnson, J.K. (2018). Mechanism of Isobutylene Polymerization: Quantum Chemical Insight into AlCl3/H2O-Catalyzed Reactions. ACS CATALYSIS, 8(9), 8006-8013.American Chemical Society (ACS). doi: 10.1021/acscatal.8b01494.

Vo, M.N., Bryantsev, V.S., Johnson, J.K., & Keith, J.A. (2018). Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118(7).Wiley. doi: 10.1002/qua.25516.

Gray, C.M., Saravanan, K., Wang, G., & Keith, J.A. (2017). Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods. MOLECULAR SIMULATION, 43(5-6), 420-427.Informa UK Limited. doi: 10.1080/08927022.2016.1273525.

Groenenboom, M.C., & Keith, J.A. (2017). Quantum Chemical Analyses of BH4- and BH3OH- Hydride Transfers to CO2 in Aqueous Solution with Potentials of Mean Force. CHEMPHYSCHEM, 18(22), 3148-3152.Wiley. doi: 10.1002/cphc.201700608.

Groenenboom, M.C., & Keith, J.A. (2017). Quantum Chemical Analyses of BH4 and BH3OH Hydride Transfers to CO2 in Aqueous Solution with Potentials of Mean Force. ChemPhysChem, 18(22), 3090.Wiley. doi: 10.1002/cphc.201701161.

Groenenboom, M.C., & Keith, J.A. (2017). Front Cover: Quantum Chemical Analyses of BH4 and BH3OH Hydride Transfers to CO2 in Aqueous Solution with Potentials of Mean Force (ChemPhysChem 22/2017). ChemPhysChem, 18(22), 3084.Wiley. doi: 10.1002/cphc.201701162.

Groenenboom, M.C., Anderson, R.M., Horton, D.J., Basdogan, Y., Roeper, D.F., Policastro, S.A., & Keith, J.A. (2017). Doped Amorphous Ti Oxides To Deoptimize Oxygen Reduction Reaction Catalysis. JOURNAL OF PHYSICAL CHEMISTRY C, 121(31), 16825-16830.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.7b04210.

Saravanan, K., Basdogan, Y., Dean, J., & Keith, J.A. (2017). Computational investigation of CO2 electroreduction on tin oxide and predictions of Ti, V, Nb and Zr dopants for improved catalysis. JOURNAL OF MATERIALS CHEMISTRY A, 5(23), 11756-11763.Royal Society of Chemistry (RSC). doi: 10.1039/c7ta00405b.

Saravanan, K., Gottlieb, E., & Keith, J.A. (2017). Nitrogen-doped nanocarbon materials under electroreduction operating conditions and implications for electrocatalysis of CO2. CARBON, 111, 859-866.Elsevier BV. doi: 10.1016/j.carbon.2016.10.084.

Saravanan, K., Kitchin, J.R., von Lilienfeld, O.A., & Keith, J.A. (2017). Alchemical Predictions for Computational Catalysis: Potential and Limitations. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8(20), 5002-5007.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.7b01974.

Boes, J.R., Groenenboom, M.C., Keith, J.A., & Kitchin, J.R. (2016). Neural Network and ReaxFF Comparison for Au Properties. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116(13), 979-987.Wiley. doi: 10.1002/qua.25115.

Groenenboom, M.C., & Keith, J.A. (2016). Explicitly Unraveling the Roles of Counterions, Solvent Molecules, and Electron Correlation in Solution Phase Reaction Pathways. JOURNAL OF PHYSICAL CHEMISTRY B, 120(41), 10797-10807.American Chemical Society (ACS). doi: 10.1021/acs.jpcb.6b07606.

Groenenboom, M.C., Saravanan, K., Zhu, Y., Carr, J.M., Marjolin, A., Faura, G.G., Yu, E.C., Dominey, R.N., & Keith, J.A. (2016). Structural and Substituent Group Effects on Multielectron Standard Reduction Potentials of Aromatic N-Heterocycles. JOURNAL OF PHYSICAL CHEMISTRY A, 120(34), 6888-6894.American Chemical Society (ACS). doi: 10.1021/acs.jpca.6b07291.

Saravanan, K., & Keith, J.A. (2016). Standard redox potentials, pKas, and hydricities of inorganic complexes under electrochemical conditions and implications for CO2 reduction. DALTON TRANSACTIONS, 45(39), 15336-15341.Royal Society of Chemistry (RSC). doi: 10.1039/c6dt02371a.

Grice, K.A., Groenenboom, M.C., Manuel, J.D.A., Sovereign, M.A., & Keith, J.A. (2015). Examining the selectivity of borohydride for carbon dioxide and bicarbonate reduction in protic conditions. FUEL, 150, 139-145.Elsevier BV. doi: 10.1016/j.fuel.2015.02.007.

Keith, J.A., & Carter, E.A. (2015). Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles (vol 4, pg 4058, 2013). JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6(3), 568.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.5b00170.

Keith, J.A., Munoz-Garcia, A.B., Lessio, M., & Carter, E.A. (2015). Cluster Models for Studying CO2 Reduction on Semiconductor Photoelectrodes. TOPICS IN CATALYSIS, 58(1), 46-56.Springer Science and Business Media LLC. doi: 10.1007/s11244-014-0341-1.

Marjolin, A., & Keith, J.A. (2015). Thermodynamic Descriptors for Molecules That Catalyze Efficient CO2 Electroreductions. ACS CATALYSIS, 5(2), 1123-1130.American Chemical Society (ACS). doi: 10.1021/cs501406j.

Parmelee, S.R., Mazzacano, T.J., Zhu, Y., Mankad, N.P., & Keith, J.A. (2015). A Heterobimetallic Mechanism for C-H Borylation Elucidated from Experimental and Computational Data. ACS CATALYSIS, 5(6), 3689-3699.American Chemical Society (ACS). doi: 10.1021/acscatal.5b00275.

Alidoust, N., Toroker, M.C., Keith, J.A., & Carter, E.A. (2014). Significant Reduction in NiO Band Gap Upon Formation of LixNi1-xO alloys: Applications To Solar Energy Conversion. CHEMSUSCHEM, 7(1), 195-201.Wiley. doi: 10.1002/cssc.201300595.

Kanan, D.K., Keith, J.A., & Carter, E.A. (2014). First-Principles Modeling of Electrochemical Water Oxidation on MnO: ZnO(001). CHEMELECTROCHEM, 1(2), 407-415.Wiley. doi: 10.1002/celc.201300089.

Li, P., Henkelman, G., Keith, J.A., & Johnson, J.K. (2014). 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(37), 21385-21399.American Chemical Society (ACS). doi: 10.1021/jp507872d.

Munoz-Garcia, A.B., Ritzmann, A.M., Pavone, M., Keith, J.A., & Carter, E.A. (2014). Oxygen Transport in Perovskite-Type Solid Oxide Fuel Cell Materials: Insights from Quantum Mechanics. ACCOUNTS OF CHEMICAL RESEARCH, 47(11), 3340-3348.American Chemical Society (ACS). doi: 10.1021/ar4003174.

Oyeyemi, V.B., Keith, J.A., & Carter, E.A. (2014). Trends in Bond Dissociation Energies of Alcohols and Aldehydes Computed with Multireference Averaged Coupled-Pair Functional Theory. JOURNAL OF PHYSICAL CHEMISTRY A, 118(17), 3039-3050.American Chemical Society (ACS). doi: 10.1021/jp501636r.

Oyeyemi, V.B., Keith, J.A., & Carter, E.A. (2014). Accurate Bond Energies of Biodiesel Methyl Esters from Multireference Averaged Coupled-Pair Functional Calculations. JOURNAL OF PHYSICAL CHEMISTRY A, 118(35), 7392-7403.American Chemical Society (ACS). doi: 10.1021/jp412727w.

Oyeyemi, V.B., Krisiloff, D.B., Keith, J.A., Libisch, F., Pavone, M., & Carter, E.A. (2014). Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons. JOURNAL OF CHEMICAL PHYSICS, 140(4), 044317.AIP Publishing. doi: 10.1063/1.4862159.

Ritzmann, A.M., Pavone, M., Munoz-Garcia, A.B., Keith, J.A., & Carter, E.A. (2014). Ab initio DFT plus U analysis of oxygen transport in LaCoO3: the effect of Co3+ magnetic states. JOURNAL OF MATERIALS CHEMISTRY A, 2(21), 8060-8074.Royal Society of Chemistry (RSC). doi: 10.1039/c4ta00801d.

Benson, E.E., Sampson, M.D., Grice, K.A., Smieja, J.M., Froehlich, J.D., Friebel, D., Keith, J.A., Carter, E.A., Nilsson, A., & Kubiak, C.P. (2013). The Electronic States of Rhenium Bipyridyl Electrocatalysts for CO2 Reduction as Revealed by X-ray Absorption Spectroscopy and Computational Quantum Chemistry. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52(18), 4841-4844.Wiley. doi: 10.1002/anie.201209911.

Kanan, D.K., Keith, J.A., & Carter, E.A. (2013). Water adsorption on MnO:ZnO(001) - From single molecules to bilayer coverage. SURFACE SCIENCE, 617, 218-224.Elsevier BV. doi: 10.1016/j.susc.2013.07.023.

Keith, J.A., & Carter, E.A. (2013). Electrochemical reactivities of pyridinium in solution: consequences for CO2 reduction mechanisms. CHEMICAL SCIENCE, 4(4), 1490-1496.Royal Society of Chemistry (RSC). doi: 10.1039/c3sc22296a.

Keith, J.A., & Carter, E.A. (2013). Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4(23), 4058-4063.American Chemical Society (ACS). doi: 10.1021/jz4021519.

Keith, J.A., & Carter, E.A. (2013). Theoretical Insights into Pyridinium-Based Photoelectrocatalytic Reduction of CO2 (vol 134, pg 7580, 2012). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135(19), 7386.American Chemical Society (ACS). doi: 10.1021/ja402838u.

Keith, J.A., Grice, K.A., Kubiak, C.P., & Carter, E.A. (2013). Elucidation of the Selectivity of Proton-Dependent Electrocatalytic CO2 Reduction by fac-Re(bpy)(CO)3Cl. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135(42), 15823-15829.American Chemical Society (ACS). doi: 10.1021/ja406456g.

Ritzmann, A.M., Munoz-Garcia, A.B., Pavone, M., Keith, J.A., & Carter, E.A. (2013). Ab initio evaluation of oxygen diffusivity in LaFeO3: the role of lanthanum vacancies. MRS COMMUNICATIONS, 3(3), 161-166.Springer Science and Business Media LLC. doi: 10.1557/mrc.2013.28.

Ritzmann, A.M., Munoz-Garcia, A.B., Pavone, M., Keith, J.A., & Carter, E.A. (2013). Ab Initio DFT plus U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-δ (x=0, 0.25, 0.50). CHEMISTRY OF MATERIALS, 25(15), 3011-3019.American Chemical Society (ACS). doi: 10.1021/cm401052w.

Keith, J.A., & Carter, E.A. (2012). Theoretical Insights into Pyridinium-Based Photoelectrocatalytic Reduction of CO2. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134(18), 7580-7583.American Chemical Society (ACS). doi: 10.1021/ja300128e.

Keith, J.A., & Carter, E.A. (2012). Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl Radicals. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8(9), 3187-3206.American Chemical Society (ACS). doi: 10.1021/ct300295g.

Keith, J.A., Behenna, D.C., Sherden, N., Mohr, J.T., Ma, S., Marinescu, S.C., Nielsen, R.J., Oxgaard, J., Stoltz, B.M., & III, G.W.A. (2012). 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(46), 19050-19060.American Chemical Society (ACS). doi: 10.1021/ja306860n.

Liao, P., Keith, J.A., & Carter, E.A. (2012). 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(32), 13296-13309.American Chemical Society (ACS). doi: 10.1021/ja301567f.

Oyeyemi, V.B., Keith, J.A., Pavone, M., & Carter, E.A. (2012). Insufficient Hartree-Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3(3), 289-293.American Chemical Society (ACS). doi: 10.1021/jz201564g.

Keith, J.A., Anton, J., Kaghazchi, P., & Jacob, T. (2011). Modeling Catalytic Reactions on Surfaces with Density Functional Theory. In Modeling and Simulation of Heterogeneous Catalytic Reactions. (pp. 1-38).Wiley. doi: 10.1002/9783527639878.ch1.

Kleiner, K., Comas-Vives, A., Naderian, M., Mueller, J.E., Fantauzzi, D., Mesgar, M., Keith, J.A., Anton, J., & Jacob, T. (2011). Multiscale Modeling of Au-Island Ripening on Au(100). Advances in Physical Chemistry, 2011, 1-11.Hindawi Limited. doi: 10.1155/2011/252591.

Anderson, B.J., Keith, J.A., & Sigman, M.S. (2010). 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(34), 11872-11874.American Chemical Society (ACS). doi: 10.1021/ja1057218.

Gao, W., Keith, J.A., Anton, J., & Jacob, T. (2010). Theoretical Elucidation of the Competitive Electro-oxidation Mechanisms of Formic Acid on Pt(111). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132(51), 18377-18385.American Chemical Society (ACS). doi: 10.1021/ja1083317.

Gao, W., Keith, J.A., Anton, J., & Jacob, T. (2010). Oxidation of formic acid on the Pt(111) surface in the gas phase. DALTON TRANSACTIONS, 39(36), 8450-8456.Royal Society of Chemistry (RSC). doi: 10.1039/c0dt00404a.

Keith, J.A., & Jacob, T. (2010). Theoretical Studies of Potential-Dependent and Competing Mechanisms of the Electrocatalytic Oxygen Reduction Reaction on Pt(111). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 49(49), 9521-9525.Wiley. doi: 10.1002/anie.201004794.

Keith, J.A., & Jacob, T. (2010). Atomic-Level Elucidation of the Initial Stages of Self-Assembled Monolayer Metallization and Nanoparticle Formation. CHEMISTRY-A EUROPEAN JOURNAL, 16(41), 12381-12386.Wiley. doi: 10.1002/chem.201001396.

Keith, J.A., & Jacob, T. (2010). Theoretical studies of Pd metal deposition on the √3 x √3 4-mercaptopyridine self-assembled monolayer. ELECTROCHIMICA ACTA, 55(27), 8258-8262.Elsevier BV. doi: 10.1016/j.electacta.2010.04.027.

Keith, J.A., Fantauzzi, D., Jacob, T., & van Duin, A.C.T. (2010). Reactive forcefield for simulating gold surfaces and nanoparticles. PHYSICAL REVIEW B, 81(23).American Physical Society (APS). doi: 10.1103/PhysRevB.81.235404.

Keith, J.A., Jerkiewicz, G., & Jacob, T. (2010). Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111). CHEMPHYSCHEM, 11(13), 2779-2794.Wiley. doi: 10.1002/cphc.201000286.

Keith, J.A., & Henry, P.M. (2009). The Mechanism of the Wacker Reaction: A Tale of Two Hydroxypalladations. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 48(48), 9038-9049.Wiley. doi: 10.1002/anie.200902194.

Keith, J.A., Nielsen, R.J., Oxgaard, J., III, G.W.A., & Henry, P.M. (2009). Comment on "Mechanism and Kinetics of the Wacker Process: A Quantum Mechanical Approach". ORGANOMETALLICS, 28(6), 1618-1619.American Chemical Society (ACS). doi: 10.1021/om800013p.

Lu, J.Y., Keith, J.A., Shen, W.Z., Schuermann, M., Preut, H., Jacob, T., & Arndt, H.D. (2008). Regioselective de novo synthesis of cyanohydroxypyridines with a concerted cycloaddition mechanism. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130(40), 13219-13221.American Chemical Society (ACS). doi: 10.1021/ja804078v.

Keith, J.A., Behenna, D.C., Mohr, J.T., Ma, S., Marinescu, S.C., Oxgaard, J., Stoltz, B.M., & III, G.W.A. (2007). The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(39), 11876-+.American Chemical Society (ACS). doi: 10.1021/ja070516j.

Keith, J.A., Nielsen, R.J., Oxgaard, J., & III, G.W.A. (2007). Unraveling the Wacker oxidation mechanisms. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(41), 12342-+.American Chemical Society (ACS). doi: 10.1021/ja072400t.

Keith, J.A., Oxgaard, J., & Goddard, W.A. (2006). Inaccessibility of β-hydride elimination from -OH functional groups in Wacker-type oxidation. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128(10), 3132-3133.American Chemical Society (ACS). doi: 10.1021/ja0533139.

Alaufey, R., Zhao, L., Lindsay, A., Siboonruang, T., Wu, Q., Keith, J., Wood, E., & Tang, M. Interplay of catalyst corrosion and homogeneous reactive oxygen species in electrochemical ozone production. American Chemical Society (ACS). doi: 10.26434/chemrxiv-2023-pj1tw.

Basdogan, Y., & Keith, J. A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms. American Chemical Society (ACS). doi: 10.26434/chemrxiv.6045422.v1.

Basdogan, Y., Groenenboom, M.C., Henderson, E., De, S., Rempe, S., & Keith, J. Machine Learning Guided Approach for Studying Solvation Environments. American Chemical Society (ACS). doi: 10.26434/chemrxiv.8292362.v1.

Eikey, E., Maldonado, A., Griego, C., Falk von Rudorff, G., & Keith, J. Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen. American Chemical Society (ACS). doi: 10.26434/chemrxiv-2021-pt5gd.

Eikey, E., Maldonado, A., Griego, C., Falk von Rudorff, G., & Keith, J. Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states. American Chemical Society (ACS). doi: 10.26434/chemrxiv-2021-3l4zh.

Filonowich, D., Velankar, S., & Keith, J. The Fascinating World of Polymer Clathrate Hydrates: An Overview. Authorea, Inc. doi: 10.22541/au.171590345.54835762/v1.

Gentry, B., Choi, T.H., Belfield, W., & Keith, J. Computational Predictions of Metal-Macrocycle Stability Constants Require Accurate Treatments of Local Solvent and pH Effects. American Chemical Society (ACS). doi: 10.26434/chemrxiv.13765819.v1.

Griego, C., Kitchin, J.R., & Keith, J.A. Acceleration of Catalyst Discovery with Easy, Fast, and Reproducible Computational Alchemy    . Authorea, Inc. doi: 10.22541/au.159200432.26148821.

Griego, C.D., Saravanan, K., & Keith, J. Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts. American Chemical Society (ACS). doi: 10.26434/chemrxiv.7122089.v1.

Griego, C.D., Zhao, L., Saravanan, K., & Keith, J. Machine Learning Models Correct Systematic Errors in Alchemical Perturbation Density Functional Theory Applications to Catalysis. American Chemical Society (ACS). doi: 10.26434/chemrxiv.12251462.v1.

Keith, J.A., Griego, C., & Kitchin, J.R. Authors  response for "Acceleration of Catalyst Discovery with Easy, Fast, and Reproducible Computational Alchemy "    . Authorea, Inc. doi: 10.22541/au.159198696.62443043.

maldonado, A., Hagiwara, S., Choi, T.H., Eckert, F., Schwarz, K., Sundararaman, R., Otani, M., & Keith, J. Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms. American Chemical Society (ACS). doi: 10.26434/chemrxiv.13040810.v1.

Maldonado, A.M., Poltavsky, I., Vassilev-Galindo, V., Tkatchenko, A., & Keith, J.A. Modeling molecular ensembles with gradient-domain machine learning force fields. Digital Discovery, 2(3), 871-880.Royal Society of Chemistry (RSC). doi: 10.1039/d3dd00011g.

Zhao, L., Alaufey, R., Wu, Q., Tang, M., & Keith, J. Computational Insights into Water Oxidation Mechanisms on Rutile SnO2(110) that Form Ozone. American Chemical Society (ACS). doi: 10.26434/chemrxiv-2023-w19vx.

Zulueta, B., Tulyani, S., Westmoreland, P., Frisch, M., Petersson, E.J., Petersson, G., & Keith, J. A Bond-Energy/Bond-Order and Populations Relationship. American Chemical Society (ACS). doi: 10.26434/chemrxiv-2022-sst62.

Rodriguez Alonso, J., Keith, J.A., & Dukes, A.A. (2022). A diversity index to assess college engineering team performance. In ASEE North Central Section Annual Conference.American Society for Engineering Eduction.Pittsburgh, PA.

Policastro, S., Anderson, R., Hangarter, C., Horton, D.J., Keith, J.A., & Groenenboom, M.C. (2017). Galvanic Corrosion of AA7075-T6 Caused by Doped Titanium Oxides in a Controlled Atmospheric Environment. In ECS Transactions, 80(10), (pp. 527-539).The Electrochemical Society. doi: 10.1149/08010.0527ecst.

Keith, J.A. (2014). Unraveling mechanistic aspects of heterocycle-promoted CO2 electroreduction with quantum chemistry. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 248.

Keith, J.A., & Carter, E.A. (2014). First-principles descriptors for molecular heterocycles that promote CO2 reduction. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 247.

Keith, J.A., & Carter, E.A. (2013). Quantum mechanical insights into photoelectrochemical CO2 reduction processes. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 246.

Oyeyemi, V.B., Keith, J.A., Pavone, M., & Carter, E.A. (2013). Biodiesel thermochemistry from multi-reference correlated wavefunction calculations. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 245.

Tan, T., Keith, J.A., & Carter, E.A. (2013). Ab initio reaction kinetics of methyl formate hydrogen abstraction and subsequent β-scission. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 245.

Keith, J.A., & Carter, E.A. (2012). First-principles prediction of substituted pyridinium ion and pyridinyl radical pKas: Implications for photoelectrocatalytic reduction of CO2. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 243.

Keith, J.A., Nielsen, R.J., Oxgaard, J., & III, G.W.A. (2007). COMP 81-Concentration effects in the Wacker process. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 234.

Oxgaard, J., Gonzales, J., Nielsen, R.J., Xu, Z., Keith, J.M., Keith, J.A., Pudar, S., Cheng, M.J., & III, G.W.A. (2007). Virtually (im)possible: Computational design of novel C-H functionalization catalysts. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 234.

Keith, J.A., Oxgaard, J., & III, G.W.A. (2006). INOR 648-Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 232.

Keith, J.A., Oxgaard, J., Stoltz, B.M., & III, G.W.A. (2006). INOR 904-Computational determination of the Tsuji asymmetrical allylation reaction mechanism. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 232.

Research interests

Catalysis
Computational Chemistry