(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
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, e202500085.Wiley. doi: 10.1002/cphc.202500085.
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), 084102.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, 100824.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), 235404.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.
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.
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.
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).