John Keith

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

  • (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

  • Policastro, S.A., Anderson, R.M., Shockley, E.A., & Keith, J.A. (2026). Work Function Signatures of Oxide and Sulfide Formation on Cu-Ni Alloy Surfaces. JOURNAL OF PHYSICAL CHEMISTRY C, 130(8), 3191-3200.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.5c08561.
  • Alaufey, R., Zhao, L., Lents, C., Markunas, B., Walter, A.D., Wu, Q., Keith, J.A., & Tang, M. (2025). Electrochemical Corrosion and Catalysis Dynamics of Tin Oxide during Water Oxidation. ACS Catal, 15(21), 18601-18611.American Chemical Society (ACS). doi: 10.1021/acscatal.5c04461.
  • Zulueta, B., & Keith, J. (2025). Vibrational Partition Functions from Bond Order and Populations Relationships. In ChemRxiv. doi: 10.26434/chemrxiv-2025-2950c.
  • Zulueta, B., & Keith, J.A. (2025). A focus on delocalization error poisoning the density-functional many-body expansion. Chem Sci, 16(11), 4566-4567.Royal Society of Chemistry (RSC). doi: 10.1039/d5sc90053k.
  • Zulueta, B., & Keith, J.A. (2025). Vibrational Partition Functions from Bond Order and Populations Relationships. Chemphyschem, 26(14), e202500085.Wiley. doi: 10.1002/cphc.202500085.
  • Zulueta, B., & Keith, J.A. (2025). Front Cover: Vibrational Partition Functions from Bond Order and Populations Relationships (ChemPhysChem 14/2025). ChemPhysChem, 26(14).Wiley. doi: 10.1002/cphc.70043.
  • Zulueta, B., Rude, C.D., Mangiardi, J.A., Petersson, G.A., & Keith, J.A. (2025). Zero-point energies from bond orders and populations relationships. J Chem Phys, 162(8).AIP Publishing. doi: 10.1063/5.0238831.
  • Achar, S.K., & Keith, J.A. (2024). Small Data Machine Learning Approaches in Molecular and Materials Science. Chem Rev, 124(24), 13571-13573.American Chemical Society (ACS). doi: 10.1021/acs.chemrev.4c00957.
  • Alaufey, R., Keith, J.A., & Tang, M. (2024). A Co-Doping Materials Design Strategy for Selective Ozone Electrocatalysts. J Phys Chem Lett, 15(28), 7351-7356.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.4c01150.
  • Alaufey, R., Tang, M.H., Keith, J., Zhao, L., Wood, E., Lindsay, A., & Siboonruang, T. (2024). Understanding the Role of Corrosion and Reactive Oxygen Species in Electrochemical Ozone Production on Nickel and Antimony Doped Tin Oxide. ECS Meeting Abstracts, MA2024-01(44), 2486.The Electrochemical Society. doi: 10.1149/ma2024-01442486mtgabs.
  • 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 Catal, 14(9), 6868-6880.American Chemical Society (ACS). doi: 10.1021/acscatal.4c01317.
  • Filonowich, D., Velankar, S., & Keith, J. (2024). The Fascinating World of Polymer Clathrate Hydrates: An Overview. doi: 10.22541/au.171590345.54835762/v1.
  • Filonowich, D., Velankar, S., & Keith, J.A. (2024). The fascinating world of polymer crystal hydrates: An overview. AICHE JOURNAL, 70(10).Wiley. doi: 10.1002/aic.18556.
  • Zulueta, B., Rude, C., Mangiardi, J., Petersson, G., & Keith, J. (2024). Zero-Point Energies from Bond Orders and Populations Relationships. American Chemical Society (ACS). doi: 10.26434/chemrxiv-2024-bzg3p.
  • Alaufey, R., Zhao, L., Lindsay, A., Siboonruang, T., Wu, Q., Keith, J., Wood, E., & Tang, M. (2023). Interplay of catalyst corrosion and homogeneous reactive oxygen species in electrochemical ozone production. American Chemical Society (ACS). doi: 10.26434/chemrxiv-2023-pj1tw.
  • Maldonado, A.M., Poltavsky, I., Vassilev-Galindo, V., Tkatchenko, A., & Keith, J.A. (2023). 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. (2023). Computational Insights into Water Oxidation Mechanisms on Rutile SnO2(110) that Form Ozone. American Chemical Society (ACS). doi: 10.26434/chemrxiv-2023-w19vx.
  • 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. J Chem Phys, 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. J Chem Phys, 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.Elsevier. doi: 10.1016/j.coche.2022.100824.
  • Zulueta, B., Tulyani, S., Westmoreland, P., Frisch, M., Petersson, E.J., Petersson, G., & Keith, J. (2022). A Bond-Energy/Bond-Order and Populations Relationship. American Chemical Society (ACS). doi: 10.26434/chemrxiv-2022-sst62.
  • 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. J Chem Theory Comput, 18(8), 4774-4794.American Chemical Society (ACS). doi: 10.1021/acs.jctc.2c00334.
  • Eikey, E., Maldonado, A., Griego, C., Falk von Rudorff, G., & Keith, J. (2021). 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. (2021). Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states. American Chemical Society (ACS). doi: 10.26434/chemrxiv-2021-3l4zh.
  • Gentry, B., Choi, T.H., Belfield, W., & Keith, J. (2021). 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.
  • 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. Phys Chem Chem Phys, 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., Müller, K.R., & Tkatchenko, A. (2021). Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems. Chem Rev, 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. J Phys Chem 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. J Phys Chem 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. J Chem Theory Comput, 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), eabc3183.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., Kitchin, J.R., & Keith, J.A. (2020). Acceleration of Catalyst Discovery with Easy, Fast, and Reproducible Computational Alchemy. Authorea. doi: 10.22541/au.159200432.26148821.
  • Griego, C.D., Zhao, L., Saravanan, K., & Keith, J. (2020). 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.
  • 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.
  • Keith, J.A. (2020). Computational Quantum Chemical Explorations of Chemical/Material Space for Efficient Electrocatalysts. ELECTROCHEMICAL SOCIETY INTERFACE, 29(2), 65-68. doi: 10.1149.2/2.F09202IF.
  • Keith, J.A., Griego, C., & Kitchin, J.R. (2020). Authors  response for "Acceleration of Catalyst Discovery with Easy, Fast, and Reproducible Computational Alchemy ". Authorea. doi: 10.22541/au.159198696.62443043.
  • maldonado, A., Hagiwara, S., Choi, T.H., Eckert, F., Schwarz, K., Sundararaman, R., Otani, M., & Keith, J. (2020). Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms. American Chemical Society (ACS). doi: 10.26434/chemrxiv.13040810.v1.
  • 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?. J Chem Phys, 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 Appl Mater 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., & Keith, J. (2019). Machine Learning Guided Approach for Studying Solvation Environments. American Chemical Society (ACS). doi: 10.26434/chemrxiv.8292362.v1.
  • 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. (2018). A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms. American Chemical Society (ACS). doi: 10.26434/chemrxiv.6045422.v1.
  • Basdogan, Y., & Keith, J.A. (2018). A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms. Chem Sci, 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.
  • Griego, C.D., Saravanan, K., & Keith, J. (2018). Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts. American Chemical Society (ACS). doi: 10.26434/chemrxiv.7122089.v1.
  • Groenenboom, M.C., Saravanan, K., & Keith, J.A. (2018). Chapter 5 Homogeneous M(bpy)(CO) 3 X and Aromatic N-heterocycle Catalysts for CO 2 Reduction. In Electrochemical Reduction of Carbon Dioxide. 2018-January, (pp. 111-135).Royal Society of Chemistry (RSC). doi: 10.1039/9781782623809-00111.
  • Ilic, S., Pandey Kadel, U., Basdogan, Y., Keith, J.A., & Glusac, K.D. (2018). Thermodynamic Hydricities of Biomimetic Organic Hydride Donors. J Am Chem Soc, 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.
  • Minh, N.V., 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.
  • Minh, N.V., 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.Taylor & Francis. doi: 10.1080/08927022.2016.1273525.
  • Groenenboom, M.C., & Keith, J.A. (2017). Quantum Chemical Analyses of BH4- and BH3 OH- 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. 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. J Phys Chem Lett, 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. J Phys Chem 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. J Phys Chem 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 Trans, 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. 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 Nature. 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 Lix Ni1-x O 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.
  • Muñoz-García, 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. Acc Chem Res, 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. J Phys Chem 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. J Phys Chem 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. J Chem Phys, 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. Angew Chem Int Ed Engl, 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. 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. J Am Chem Soc, 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 Nature. 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. J Am Chem Soc, 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. J Chem Theory Comput, 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., & Goddard, 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. J Am Chem Soc, 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. J Am Chem Soc, 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. J Phys Chem Lett, 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). In Botton, G. (Ed.). Advances in Physical Chemistry, 2011(1).Wiley. 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. J Am Chem Soc, 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). J Am Chem Soc, 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 Trans, 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). Angew Chem Int Ed Engl, 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, 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. 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. Angew Chem Int Ed Engl, 48(48), 9038-9049.Wiley. doi: 10.1002/anie.200902194.
  • Keith, J.A., Nielsen, R.J., Oxgaard, J., Goddard, W.A.I.I.I., & 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., Schürmann, M., Preut, H., Jacob, T., & Arndt, H.D. (2008). Regioselective de novo synthesis of cyanohydroxypyridines with a concerted cycloaddition mechanism. J Am Chem Soc, 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., & Goddard, W.A. (2007). The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands. J Am Chem Soc, 129(39), 11876-11877.American Chemical Society (ACS). doi: 10.1021/ja070516j.
  • Keith, J.A., Nielsen, R.J., Oxgaard, J., & Goddard, W.A. (2007). Unraveling the Wacker oxidation mechanisms. J Am Chem Soc, 129(41), 12342-12343.American Chemical Society (ACS). doi: 10.1021/ja072400t.
  • Keith, J.A., Oxgaard, J., & Goddard, W.A. (2006). Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation. J Am Chem Soc, 128(10), 3132-3133.American Chemical Society (ACS). doi: 10.1021/ja0533139.
  • Lipshutz, B.H., & Keith, J. (1998). Selective deprotection of alkyl vs. aryl silyl ethers. TETRAHEDRON LETTERS, 39(17), 2495-2498.Elsevier. doi: 10.1016/S0040-4039(98)00381-5.
  • Lipshutz, B.H., & Keith, J. (1998). Selective deprotection of alkyl versus aryl silyl ethers (vol 39, pg 2495, 1998). TETRAHEDRON LETTERS, 39(25), 4407.
  • Lipshutz, B.H., Keith, J., Papa, P., & Vivian, R. (1998). Convenient, efficient method for conjugate reductions using catalytic quantities of Cu(I). TETRAHEDRON LETTERS, 39(26), 4627-4630.Elsevier. doi: 10.1016/S0040-4039(98)00855-7.

  • Rodriguez, J., Dukes, A., & Keith, J. (2022). A Diversity Index to assess college engineering team performance. In 2022 ASEE - North Central Section Conference Proceedings.American Society for Engineering Education.Pittsburgh, PA. doi: 10.18260/1-2--39225.
  • 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.
  • Eccles, W., Blevitt, J., Chang, L., Coe, K., Crawford, S., De Leon-Tabaldo, A., DiSepio, D., Edwards, J., Everson, A., Feinstein, M., Hack, M., Hawryluk, N., Herman, K., Jones, W., Keith, J., Kim, S., Koudriakova, T., Krawczuk, P., Lebsack, A., Liu, J., Luna-Roman, R., Mani, N., McClure, K., McGovern, P., Meduna, S., Milla, M., Rao, N., Rizzolio, M., Rosen, M., Scott, B., Sepassi, K., Skaptason, J., Tootoonchi, M., Xue, X., & Zhu, J. (2015). Discovery and synthesis of substituted amino-pyrimidines as inhibitors of 5-lipoxygenase-activating protein (FLAP) for the treatment of inflammatory disease. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 250.
  • 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., & Goddard, W.A.I.I.I. (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., & Goddard, W.A.I.I.I. (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., & Goddard, W.A.I.I.I. (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., & Goddard, W.A.I.I.I. (2006). INOR 904-Computational determination of the Tsuji asymmetrical allylation reaction mechanism. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 232.
  • Kersey, F.R., Keith, J.A., & Craig, S.L. (2005). Single-molecule studies of self-repairing polymer bridges. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 229, (p. U968).
  • Malick, D.K., Keith, J.A., Chen, Y.T., & Petersson, G.A. (1999). Characteristics of calculated vibrational frequencies along chemical reaction paths. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 218, (pp. U341-U342).
  • Petersson, G.A., Malick, D.K., Keith, J.A., Chen, Y.T., Ochterski, J.W., Montgomery, J.A.J., & Frisch, M.J. (1999). When Kohn's density functional theory meets Pople's model chemistry concept, good things happen. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 218, (p. U390).
  • KEITH, J.A., STOCKWELL, S.A., FLETCHER, M.R., NAPIER, K., DONNLEY, T.S., & KAPLAN, D.L. (1991). CHARACTERIZATION OF MYTILUS-EDULIS MATRIX PROTEINS AND THE INFLUENCE OF TEMPERATURE ON CRYSTALLIZATION OF CACO3 UNDER MONOLAYERS. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 201, (pp. 92-IEC).
Research Interests
Physical chemistry Theoretical and computational chemistry Organic chemistry Atomic, molecular and optical physics Inorganic chemistry Macromolecular and materials chemistry