(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
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.
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), 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.The Chemical Society of Japan. 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), 1800142.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 BH3 OH− 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 BH3 OH− 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, pK(a)s, 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)(3)Cl. 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-delta (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 O-2-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 root 3 x root 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 beta-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.
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.
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.Royal Society of Chemistry (RSC). doi: 10.1039/d3dd00011g.
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.