Publications (work done at Pitt)


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.


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.


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


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.


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.


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.


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.


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.


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)


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


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.


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.