Publications

  1. Home
  2. Publications

   Metrics:            Google Scholar            Scopus            ResearcherID

    2020

  1. John A. Keith. "Computational quantum chemical explorations of chemical/material space for efficient electrocatalysts" Electrochem. Soc. Interfaces, 2020, 29, 63-66, DOI: 10.1149/2.F09202IF.
  2. Alex M. Maldonado, Yasemin Basdogan, Joshua T. Berryman, Susan B. Rempe, and John A. Keith. "First-principles modeling of chemistry in mixed solvents: Where to go from here?" J. Chem. Phys., 2020, 152, 130902, DOI: 10.1063/1.5143207.
  3. Yasemin Basdogan, Alex M. Maldonado, and John A. Keith. "Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals." Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2020, e1446, DOI: 10.1002/wcms.1446.
  4. Yasemin Basdogan, Mitchell C. Groenenboom, Ethan Henderson, Sandip De, Susan B. Rempe, and John A. Keith. "Machine learning guided approach for studying solvation environments." J. Chem. Theory Comput., 2020, 16, 633-642, DOI: 10.1021/acs.jctc.9b00605.

    5. 2019

  5. Swarnendu Chatterjee, Charles Griego, James L. Hart, Yawei Li, Mitra L. Taheri, John Keith, Joshua D. Snyder. "Free standing nanoporous palladium alloys as CO poisoning tolerant electrocatalysts for the electrochemical reduction of CO2 to formate." ACS Catal., 2019, 9, 5290-5301, DOI: 10.1021/acscatal.9b00330.
  6. Charles D. Griego, Karthikeyan Saravanan, and John A. Keith. "Benchmarking computational alchemy for carbide, nitride, and oxide catalysts." Adv. Theory Simul., 2019, 2, 1800142, DOI: 10.1002/adts.201800142.

    7. 2018

  7. Minh Nguyen Vo, Yasemin Basdogan, Bridget S. Derksen, Nico Proust, G. Adam Cox, Cliff Kowall, John A. Keith, J. Karl Johnson. "Mechanism of isobutylene polymerization: Quantum chemical insight into AlCl3/H2O-catalyzed reactions." ACS Catal., 2018, 8, 8006-8013, DOI: 10.1021/acscatal.8b01494.
  8. Michael T. Chido, Peter Koronaios, Karthikeyan Saravanan, Alexander P. Adams, Steven J. Geib, Qiang Zhu, Hari B. Sunkara, Sachin S. Velankar, Robert M. Enick, John A. Keith, Alexander Star. "Oligomer hydrate crystallization improves carbon nanotube memory." Chem. Mater., 2018, 30, 3813-3818, DOI: 10.1021/acs.chemmater.8b00964.
  9. Stefan Ilic, Usha Pandey Kadel, Yasemin Basdogan, John A. Keith, Ksenija Glusac. "Thermodynamic hydricities of biomimetic organic hydride donors." J. Am. Chem. Soc., 2018, 140, 4569-4579, DOI: 10.1021/jacs.7b13526.
  10. Joyita Banerjee, Peter Koronaios, Brittni Morganstein, Steven J. Geib, Robert M. Enick, John A. Keith, Eric J. Beckman, Sachin S. Velankar. "Liquids that freeze when mixed: Cocrystallization and liquid-liquid equilibrium in polyoxacyclobutane-water mixtures." Macromolecules, 2018, 51, 3176-3183, DOI: 10.1021/acs.macromol.8b00239.
  11. Mitchell C. Groenenboom, Karthikeyan Saravanan, John A. Keith. "Homogeneous M(bpy)(CO)3X and aromatic N-heterocycle catalysts for CO2 reduction." In Electrochemical Reduction of Carbon Dioxide: Overcoming the Limitations of Photosynthesis, 2018, DOI: 10.1039/9781782623809-00111.
  12. Minh Nguyen Vo, Vyacheslav Bryantsev, J. Karl Johnson, John A. Keith. "Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants." Int. J. Quantum Chem., 2018, 118, e25516, DOI: 10.1002/qua.25516.
  13. Yasemin Basdogan, John A. Keith. "A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms." Chem. Sci., 2018, 9, 5341-5346, DOI: 10.1039/c8sc01424h.

    14. 2017

  14. Ilana Y. Kanal, John A. Keith, Geoffrey R. Hutchison. "A sobering assessment of classical force field methods for low energy conformer predictions." Int. J. Quantum Chem., 2017, 118, e25512, DOI: 10.1002/qua.25512.
  15. Karthikeyan Saravanan, John R. Kitchin, O. Anatole von Lilienfeld, John A. Keith. "Alchemical predictions for computational catalysis: Potential and limitations." J. Phys. Chem. Lett., 2017, 8, 5002-5007, DOI: 10.1021/acs.jpclett.7b01974.
  16. Mitchell C. Groenenboom, John A. Keith. "Quantum chemical analyses of BH4- and BH3OH hydride transfers to CO2 in aqueous solution with potentials of mean force." ChemPhysChem, 2017, 18, 3148-3152, DOI: 10.1002/cphc.201700608.
  17. Mitchell C. Groenenboom, Rachel M. Anderson, Derek J. Horton, Donald F. Roeper, Steven A. Policastro, John A. Keith. "Doped amorphous Ti oxides to deoptimize oxygen reduction reaction catalysis." J. Phys. Chem. C, 2017, 121, 16825-16830, DOI: 10.1021/acs.jpcc.7b04210.
  18. Karthikeyan Saravanan, Yasemin Basdogan, James Dean, John A. Keith. "Computational investigation of CO2 electroreduction on tin oxide and predictions of Ti, V, Nb and Zr dopants for improved catalysis." J. Mater. Chem. A, 2017, 5, 11756-11763, DOI: 10.1039/c7ta00405b.
  19. Corinne M. Gray, Karthikeyan Saravanan, Guofeng Wang, John A. Keith. "Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods." Mol. Sim., 2017, 43, 420-427, DOI: 10.1080/08927022.2016.1273525.
  20. Karthikeyan Saravanan, Eric Gottlieb, John A. Keith. "Nitrogen-doped nanocarbon materials under electroreduction operating conditions and implications for electrocatalysis of CO2." Carbon, 2017, 111, 859-866, DOI: 10.1016/j.carbon.2016.10.084.

    21. 2016

  21. Mitchell C. Groenenboom, John A. Keith. "Explicitly unraveling the roles of counter ions, solvent molecules, and electron correlation in solution phase reaction pathways." J. Phys. Chem. B, 2016, 120, 10797-10807, DOI: 10.1021/acs.jpcb.6b07606.
  22. Karthikeyan Saravanan, John A. Keith. "Standard redox potentials, pKas, and hydricities of inorganic complexes under electrochemical conditions and implications for CO2 reduction." Dalton Trans., 2016, 45, 15336-15341, DOI: 10.1039/c6dt02371a.
  23. Mitchell C. Groenenboom, Karthikeyan Saravanan, Yaqun Zhu, Jeffrey M. Carr, Aude Marjolin, Gabriel G. Faura, Eric C. Yu, Raymond N. Dominey, John A. Keith. "Structural and substituent group effects on multielectron standard reduction potentials of aromatic N-heterocycles." J. Phys. Chem. A, 2016, 120, 6888-6894, DOI: 10.1021/acs.jpca.6b07291.
  24. Jacob R. Boes, Mitchell C. Groenenboom, John A. Keith, John R. Kitchin. "Neural network and ReaxFF comparison for Au properties." Int. J. Quantum Chem., 2016, 116, 979-987, DOI: 10.1002/qua.25115.

    25. 2015

  25. Sean R. Parmelee, Thomas J. Mazzacano, Yaqun Zhu, Neal P. Mankad, John A. Keith. "A heterobimetallic mechanism for C-H borylation elucidated from experimental and computational data." ACS Catal., 2015, 5, 3689-3699, DOI: 10.1021/acscatal.5b00275.
  26. Kyle A. Grice, Mitchell C. Groenenboom, John David A. Manuel, Mark A. Sovereign, John A. Keith. "Examining the selectivity of BH4- for CO2 and bicarbonate reduction in protic conditions." Fuel, 2015, 150, 139-145, DOI: 10.1016/j.fuel.2015.02.007.
  27. Aude D. Marjolin, John A. Keith. "Thermodynamic descriptors for molecules that catalyze efficient CO2 electroreductions." ACS Catal., 2015, 5, 1123-1130, DOI: 10.1021/cs501406j.

    28. 2014

  28. Ping Li, Graeme Henkelman, John A. Keith, J. Karl Johnson. "Elucidation of aqueous solvent mediated hydrogen transfer reactions by ab initio molecular dynamics and nudged elastic band studies of NaBH4 hydrolysis." J. Phys. Chem. C, 2014, 118, 21385-21399, DOI: 10.1021/jp507872d.

    29. Work before arriving to Pitt

    2015

  29. John A. Keith, Emily A. Carter. "Theoretical insights into electrochemical CO2 reduction mechanisms catalyzed by surface bound nitrogen heterocycles." J. Phys. Chem. Lett., 2015, 4, 4058-4063, DOI: 10.1021/jz4021519. Correction: 2015, 58, 568, DOI: 10.1021/acs.jpclett.5b00170.
  30. John A. Keith, Ana B. Muñoz-García, Martina Lessio, Emily A. Carter. "Cluster models for studying CO2 reduction on semiconductor photoelectrodes." Top. Catal, 2015, 58, 46-56, DOI: 10.1007/s11244-014-0341-1.

    31. 2014

  31. Ana B. Muñoz-García, Andrew M. Ritzmann, Michele Pavone, John A. Keith, Emily A. Carter. "Oxygen transport in Perovskite-type solid oxide fuel cell materials: Insights from quantum mechanics." Acc. Chem. Res., 2014, 47, 3340-3348, DOI: 10.1021/ar4003174.
  32. Victor Oyeyemi, John A. Keith, Emily A. Carter. "Trends in bond dissociation energies of alcohols and aldehydes computed with multireference averaged coupled-pair functional theory." J. Phys. Chem. A, 2014, 118, 3039-3050, DOI: 10.1021/jp501636r.
  33. Andrew M. Ritzmann, Michele Pavone, Ana B. Muñoz-García, John A. Keith, Emily A. Carter. "Ab initio DFT+U analysis of oxygen transport in LaCoO3: The effect of Co3+ magnetic states." J. Mater. Chem. A, 2014, 2, 8060-8074, DOI: 10.1039/C4TA00801D.
  34. Victor B. Oyeyemi, John A. Keith, Emily A. Carter. "Accurate bond energies of biodiesel methyl esters from multireference averaged coupled-pair functional calculations." J. Phys. Chem. A, 2014, 118, 7392-7403, DOI: 10.1021/jp412727w.
  35. Victor B. Oyeyemi, David B. Krisiloff, John A. Keith, Florian Libisch, Michele Pavone, Emily A. Carter. "Multireference ab initio schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons." J. Chem. Phys., 2014, 140, 044317, DOI: 10.1063/1.4862159.
  36. Dalal K. Kanan, John A. Keith, Emily A. Carter. "First principles modeling of electrochemical water oxidation on MnO:ZnO(001)." ChemElectroChem, 2014, 1, 407-415, DOI: 10.1002/celc.201300089.
  37. Nima Alidoust, Maytal Caspary Toroker, John A. Keith, Emily A. Carter. "Significant reduction in NiO band gap upon formation of LixNi1-xO alloys: Applications to solar energy conversion." ChemSusChem, 2014, 7, 195-201, DOI: 10.1002/cssc.201300595.

    38. 2013

  38. John A. Keith, Kyle A. Grice, Clifford P. Kubiak, Emily A. Carter. "Elucidation of the selectivity of proton-dependent electrocatalytic CO2 Reduction by fac-Re(bpy)(CO)3Cl." J. Am. Chem. Soc., 2013, 135, 15823-15829, DOI: 10.1021/ja406456g.
  39. Andrew M. Ritzmann, Ana B. Muñoz-García, Michele Pavone, John A. Keith, Emily A. Carter. "Ab initio evaluation of oxygen diffusivity in LaFeO3: The role of lanthanum vacancies." MRS Comm., 2013, 3, 161-166, DOI: 10.1557/mrc.2013.28.
  40. Dalal K. Kanan, John A. Keith, Emily A. Carter. "Water adsorption on MnO:ZnO(001) - from single molecules to bilayer coverage." Surf. Sci., 2013, 617, 218-224, DOI: 10.1016/j.susc.2013.07.023.
  41. Andrew M. Ritzmann, Michele Pavone, Ana B. Muñoz-García, John A. Keith, Emily A. Carter. "Ab initio DFT+U analysis of oxygen vacancy formation and migration in La1-xSrxFeO3-δ (x=0, 0.25 and 0.50)." Chem. Mater., 2013, 25, 3011-3019, DOI: 10.1021/cm401052w.
  42. Eric E. Benson, Matthew D. Sampson, Kyle A. Grice, Jonathan M. Smieja, Jesse D. Froehlich, Daniel Friebel, John A. Keith, Emily A. Carter, Anders Nilsson, Clifford P. Kubiak. "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., 2013, 52, 4841-4844, DOI: 10.1002/anie.201209911.
  43. John A. Keith, Emily A. Carter. "Electrochemical reactivities of pyridinium in solution: Consequences for CO2 reduction mechanisms." Chem. Sci., 2013, 4, 1490-1496, DOI: 10.1039/C3SC22296A.

    44. 2012

  44. John A. Keith, Douglas C. Behenna, Nathaniel Sherden, Justin T. Mohr, Sandy Ma, Smaranda C. Marinescu, Robert J. Nielsen, Jonas Oxgaard, Brian M. Stoltz, William A. Goddard, III. "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., 2012, 134, 19050-19060, DOI: 10.1021/ja306860n.
  45. John A. Keith, Emily A. Carter. "Quantum chemical benchmarking, validation, and prediction of acidity constants for substituted pyridinium ions and pyridinyl radicals." J. Chem. Theor. Comp., 2012, 8, 3187-3206, DOI: 10.1021/ct300295g.
  46. Peilin Liao, John A. Keith, Emily A. Carter. "Water oxidation on pure and doped hematite (0001) surfaces: Prediction of Co and Ni as effective dopants for electrocatalysis." J. Am. Chem. Soc., 2012, 134, 13296-13309, DOI: 10.1021/ja301567f.
  47. John A. Keith, Emily A. Carter. "Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2." J. Am. Chem. Soc., 2012, 134, 7580-7583, DOI: 10.1021/ja300128e. Correction: 2013, 135, 7386-7386, DOI: 10.1021/ja402838u.
  48. Victor Oyeyemi, John A. Keith, Michele Pavone, Emily A. Carter. "Insufficient Hartree-Fock exchange in hybrid DFT functionals produces bent alkynyl radical structures." J. Phys. Chem. Lett., 2012, 3, 289-293, DOI: 10.1021/jz201564g.

    49. 2011

  49. John A. Keith, Josef Anton, Payam Kaghazchi and Timo Jacob. "Modeling catalytic reaction on surfaces with density functional theory." In Modeling and simulation of heterogeneous catalytic reactions: From the molecular process to the technical system, 2011, DOI: 10.1002/9783527639878.ch1.
  50. Karin Kleiner, Aleix Comas-Vives, Maryam Naderian, Jonathan E. Mueller, Donato Fantauzzi, Mostafa Mesgar, John A. Keith, Josef Anton, Timo Jacob. "Multiscale-modeling of ripening on Au(100)." Adv. Phys. Chem., 2011, DOI: 10.1155/2011/252591.

    51. 2010

  51. John A. Keith, Timo Jacob. "Computational simulations on the oxygen reduction reaction in electrochemical systems." In Modern aspects of electrochemistry, number 50: Theory and experiment in electrocatalysis, 2010, DOI: 10.1007/978-1-4419-5594-4_3.
  52. Wang Gao, John A. Keith, Josef Anton, Timo Jacob. "Theoretical elucidation of the competitive electro-oxidation mechanisms of formic acid on Pt(111)." J. Am. Chem. Soc., 2010, 132, 18377-18385, DOI: 10.1021/ja1083317.
  53. John A. Keith, Timo Jacob. "Theoretical studies of potential-dependent and competing mechanisms of the electrocatalytic oxygen reduction reaction on Pt(111)." Angew. Chem. Int. Ed., 2010, 49, 9521-9525, DOI: 10.1002/anie.201004794. Angew. Chem., 2010, 122, 9711-9716, DOI: 10.1002/ange.201004794.
  54. Brian J. Anderson, John A. Keith, Matthew S. Sigman. "Experimental and computational study of a direct O2-coupled Wacker oxidation: Water dependence in the absence of Cu salts." J. Am. Chem. Soc., 2010, 132, 11872-11874, DOI: 10.1021/ja1057218.
  55. Wang Gao, John A. Keith, Josef Anton, Timo Jacob. "Oxidation of formic acid on the Pt(111) surface in the gas phase." Dalton Trans., 2010, 39, 8450-8456, DOI: 10.1039/c0dt00404a.
  56. John A. Keith, Timo Jacob. "Atomic level elucidation of the initial stages of self-assembled monolayer metallization." Chem. Eur. J., 2010, 16, 12381-12386, DOI: 10.1002/chem.201001396.
  57. John A. Keith, Gregory Jerkiewicz, Timo Jacob. "Theoretical investigations of the oxygen reduction reaction on Pt(111)." ChemPhysChem, 2010, 11, 2779-2794, DOI: 10.1002/cphc.201000286.
  58. John A. Keith, Donato Fantauzzi, Timo Jacob, Adri C. T. van Duin. "Reactive forcefield for simulating gold surfaces and nanoparticles." Phys. Rev. B, 2010, 81, 235404, DOI: 10.1103/PhysRevB.81.235404.
  59. John A. Keith, Timo Jacob. "Theoretical studies of Pd metal deposition on the √3×√3 4-mercaptopyridine self-assembled monolayer." Electrochim. Acta, 2010, 55, 8258-8262, DOI: 10.1016/j.electacta.2010.04.027.

    60. 2009

  60. John A. Keith, Patrick M.. "The mechanism of the Wacker reaction: A tale of two hydroxypalladations." Angew. Chem. Int. Ed., 2009, 48, 9038-9049, DOI: 10.1016/j.electacta.2010.04.027. Angew. Chem., 2009, 121, 9200-9212, DOI: 10.1002/ange.200902194.
  61. John A. Keith, Robert J. Nielsen, Jonas Oxgaard, William A. Goddard, III, Patrick M. Henry. "Comment on "Mechanism and kinetics of the Wacker process: A quantum mechanical approach”." Organometallics, 2009, 28, 1618-1619, DOI: 10.1021/om800013p.

    62. 2008

  62. Jin-Yong Lu, John A. Keith, Wei-Zheng Shen, Markus Schürmann, Hans Preut, Timo Jacob, Hans-Dieter Arndt. "Regioselective de novo synthesis of cyanohydroxypyridines with a concerted cycloaddition mechanism." J. Am. Chem. Soc., 2008, 130, 13219-13221, DOI: 10.1021/ja804078v.

    63. 2007

  63. John A. Keith, Robert J. Nielsen, Jonas Oxgaard, William A. Goddard, III. "Unraveling the Wacker oxidation mechanisms." J. Am. Chem. Soc., 2007, 129, 12342-12343, DOI: 10.1021/ja072400t.
  64. John A. Keith, Douglas C. Behenna, Justin T. Mohr, Sandy Ma, Smaranda C. Marinescu, Jonas Oxgaard, Brian M. Stoltz, William A. Goddard, III. "The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands." J. Am. Chem. Soc., 2007, 129, 11876–11877, DOI: 10.1021/ja070516j.

    65. 2006

  65. John A. Keith, Jonas Oxgaard, William A. Goddard, III. "Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation." J. Am. Chem. Soc., 2006, 128, 3132-3133, DOI: 10.1021/ja0533139.