| 2012 | Victor Oyeyemi, John A. Keith, Michele Pavone, and Emily A. Carter: Insufficient Hartree-Fock exchange in hybrid DFT functionals produces bent alkynyl radical structures. In: J. Phys. Chem. Lett., 2012, 289-293 |
|---|
| 2012 | John A. Keith, Josef Anton, Payam Kaghazchi, and Timo Jacob: Modeling Catalytic Reaction on Surfaces with Density Functional Theory. In: O. Deutschmann, Modeling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System. Wiley-VCH, 2012. 1-37 |
|---|
| 2012 | John A. Keith and Emily A. Carter: Quantum chemical benchmarking, validation, and prediction of acidity constants for substituted pyridinium ions and pyridinyl radicals. In: J. Chem. Theor. Comp., 2012, 3187-3206 |
|---|
| 2012 | John A. Keith, Douglas C. Behenna, Nathaniel Sherden, Justin T. Mohr, Sandy Ma, Smaranda C. Marinescu, Robert J. Nielsen, Jonas Oxgaard, Brian M. Stoltz, and William A. Goddard, III: The reaction mechanism of the enantioselective Tsuji allylation: inner-sphere and outer-sphere pathways, internal rearrangements, and asymmetric CC bond formation. In: J. Am. Chem. Soc. , 2012, 19050-19060 |
|---|
| 2012 | John A. Keith and Emily A. Carter: Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2. In: J. Am. Chem. Soc. , 2012, 7580-7583 |
|---|
| 2012 | Peilin Liao, John A. Keith, and Emily A. Carter: Water oxidation on pure and doped hematite (0001) surfaces: Prediction of Co and Ni as effective dopants for electrocatalysis. In: J. Am. Chem. Soc. , 2012, 13296-13309 |
|---|
| 2011 | Karin Kleiner, Aleix Comas-Vives, Maryam Naderian, Jonathan E. Mueller, Donato Fantauzzi, Mostafa Mesgar, John A. Keith, Josef Anton, and Timo Jacob: Multiscale-Modeling of Ripening on Au(100). In: Adv. Phys. Chem. , 2011, 252591 |
|---|
| 2010 | John A. Keith and Timo Jacob: Computational Simulations on the Oxygen Reduction Reaction in Electrochemical Systems. In: P. Balbuena, V. Subramanian, Modern Aspects of Electrochemistry, Number 50: Theory and Experiment in Electrocatalysis. Springer-Verlag GmbH, 2010. 89-132 |
|---|
| 2010 | Brian J. Anderson, John A. Keith, and Matthew S. Sigman: Experimental and Computational Study of a Direct O2-Coupled Wacker Oxidation: Water Dependence in the Absence of Cu Salts. In: J. Am. Chem. Soc. , 2010, 11872-11874 |
|---|
| 2010 | Wang Gao, John A. Keith, Josef Anton, and Timo Jacob: Oxidation of formic acid on the Pt(111) surface in the gas phase. In: Dalton Trans. , 2010, 8450-8456 |
|---|
| 2010 | John A. Keith, Donato Fantauzzi, Timo Jacob, and Adri C. T. van Duin: Reactive forcefield for simulating gold surfaces and nanoparticles. In: Phys. Rev. B, 2010, 235404 |
|---|
| 2010 | Wang Gao, John A. Keith, Josef Anton, and Timo Jacob: Theoretical Elucidation of the Competitive Electro-oxidation Mechanisms of Formic Acid on Pt(111). In: J. Am. Chem. Soc. , 2010, 18377-18385 |
|---|
| 2010 | John A. Keith, Gregory Jerkiewicz, and Timo Jacob: Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111). In: ChemPhysChem, 2010, 2779-2794 |
|---|
| 2010 | John A. Keith and Timo Jacob: Theoretical Studies of Pd Metal Deposition on the √3×√3 4-Mercaptopyridine Self-Assembled Monolayer. In: Electrochim. Acta, 2010, 8258-8262 |
|---|
| 2010 | John A. Keith and Timo Jacob: Theoretical Studies of Potential-Dependent and Competing Mechanisms of the Electrocatalytic Oxygen Reduction Reaction on Pt(111). In: Angew. Chem. Int. Ed. , 2010, 9521-9525 |
|---|
| 2010 | John A. Keith und Timo Jacob: Theoretische Untersuchungen zu potentialabhängigen und konkurrierenden Mechanismen der elektrokatalztischen Sauerstoffreduktion an Pt(111). In: Angew. Chem. , 2010, 9711-9716 |
|---|
| 2009 | John A. Keith, Robert J. Nielsen, Jonas Oxgaard, William A. Goddard, III, and Patrick M. Henry.: Comment on 'Mechanism and Kinetics of the Wacker Process: A Quantum Mechanical Approach'. In: Organometallics, 2009, 1618-1619 |
|---|
| 2009 | John A. Keith and Patrick M. Henry: The Mechanism of the Wacker Reaction: A Tale of Two Hydroxypalladations. In: Angew. Chem. Int. Ed., 2009, 9038-9049 |
|---|
| 2009 | John A. Keith und Patrick M. Henry: Zum Mechanismus der Wacker-Reaktion: zwei Hydroxypalladierungen!. In: Angew. Chem. , 2009, 9200-9212 |
|---|
| 2008 | Jin-Yong Lu, John A. Keith, Wei-Zheng Shen, Markus Schürmann, Hans Preut, Timo Jacob, and Hans-Dieter Arndt: Regioselective De Novo Synthesis of Cyanohydroxypyridines with a Concerted Cycloaddition Mechanism. In: J. Am. Chem. Soc. , 2008, 13219-13221 |
|---|
