Publications

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Publications (work done at Pitt)

Submitted

5. Karthikeyan Saravanan, John R. Kitchin, O. Anatole von Lilienfeld, John A. Keith, “Alchemical Predictions for Computational Catalysis: Potential and Limitations”, submitted July 2017.

4. Minh Nguyen Vo, Vyacheslav Bryantsev, J. Karl Johnson, John A. Keith, "Quantum Chemistry Benchmarking of Binding and Selectivity for Lanthanide Extractants”, submitted July 2017.

3. Michael Chido, Peter Koronaios; Karthikeyan Saravanan, Alexander Adams, Steven Geib, Qiang Zhu, Hari Sunkara, Sachin Velankar, Robert Enick, John Keith, Alexander Star, "Polymer Hydrate Crystallization Improves Carbon Nanotube Memory”, submitted June 2017.

2. Ilana Y. Kanal, John A. Keith, Geoffrey R. Hutchison “A Sobering Assessment of Classical Force Field Methods for Low Energy Conformer Predictions”, submitted May 2017.

1. Mitchell C. Groenenboom, Karthikeyan Saravanan, John A. Keith "Homogeneous M(bpy)(CO)3X and aromatic N-heterocycle catalysts for CO2 reduction”, invited book chapter. submitted July 2016.

Accepted / In Press

Published at Pitt

50. 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, DOI: 10.1002/cphc.201700608R1.

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49. 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, DOI: 10.1021/acs.jpcc.7b04210(ACS Editors' Choice)

48. 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. A2017. DOI: 10.1039/C7TA00405B.

47. Corinne M. Gray, Karthikeyan Saravanan, Guofeng Wang, John A. Keith "Quantifying Solvation Energies at Solid/liquid Interfaces Using Continuum Solvation Methods”, Mol. Sim., 2017, 43420-427. DOI: 10.1080/08927022.2016.1273525.


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46. Karthikeyan Saravanan, Eric Gottlieb, John A. Keith "Nitrogen-doped Nanocarbon Materials Under Electroreduction Operating Conditions and Implications for Electrocatalysis of CO2”, Carbon2017. 111, 859-866. DOI: 10.1016/j.carbon.2016.10.084


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45. 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. B2016. 120, 10797-10807. DOI: 10.1021/acs.jpcb.6b07606.


GA

44. 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.


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43.  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. A2016, 120, 6888-6894. DOI: 10.1021/acs.jpca.6b07291.


42. 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.


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41. 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. 20155, 3689-3699. DOI: 10.1021/acscatal.5b00275.


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40. 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.


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39. 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. (Top 20 read article on ACS Catalysis in January 2015)


jp-2014-07872d_0010

38. 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


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37. 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.


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36. John A. Keith, Emily A. Carter “Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface Bound Nitrogen Heterocycles” J. Phys. Chem. Lett. 2013, 4, 4058-4063. DOI: 10.1021/jz4021519. Correction: 2015, 6, 568. DOI: 10.1021/acs.jpclett.5b00170.


Publications (work done prior to coming to Pitt)

35.  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.

34. 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.

32. 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.

31.  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.

30. 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.

29. 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.

28.  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.

27. 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.

26. 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.

25. 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.

24. 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. Angew. Chem. 2013, 125, 4941–4944. DOI: 10.1002/ange.201209911.

23.  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.

22.  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.

21.  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.

20. 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.

19.  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: J. Am. Chem. Soc. 2013, 135, 7386–7386. DOI: 10.1021/ja402838u.

18. 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.

17. Modeling Catalytic Reaction on Surfaces with Density Functional Theory, John A. Keith, Josef Anton, Payam Kaghazchi and Timo Jacob, In Modeling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System, O. Deutschmann (Ed.), Wiley-VCH, Weinheim, Germany (2012). pp. 1–37. DOI: 10.1002/9783527639878.ch1.

16. Computational Simulations on the Oxygen Reduction Reaction in Electrochemical Systems, John A. Keith and Timo Jacob, In Modern Aspects of Electrochemistry, Number 50: Theory and Experiment in Electrocatalysis, P. Balbuena, V. Subramanian (Eds.), Springer-Verlag GmbH, Heidelberg, Germany (2010). pp. 89–132. DOI: 10.1007/978-1-4419-5594-4_3.

15. 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, 252591. DOI: 10.1155/2011/252591.

14. 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.

13.  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. (Selected as a ‘Hot Paper’ by journal editors)

12.  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.

11. 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.

10. 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/cphc.201000286. (Selected as a ‘Very Important Paper’ by journal reviewers)

9.  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.

8.  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. (Selected in an issue of the Virtual Journal of Nanoscale Science and Technology) 

7.  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.

6.  John A. Keith, Patrick M. Henry “The Mechanism of the Wacker Reaction: A Tale of Two Hydroxypalladations” Angew. Chem. Int. Ed. 2009, 48, 9038–9049. DOI: 10.1002/anie.200902194. Angew. Chem. 2009, 121, 9200–9212. DOI: 10.1002/ange.200902194.

5.  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.

4. 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.

3.  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.

2.  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.

1. 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.