Displaying 401 - 450 of 452
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. . Physical Review B, 85, 235149. 2012.
Construction of New Electronic Density Functionals with Error Estimation Through Fitting. . Topics in Catalysis, 55, 402-417. 2012.
Steam Reforming on Transition-Metal Carbides from Density-Functional Theory. . Catalysis Letters, 142, 728-735. 2012.
The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts. . Science, 336, 893-897. 2012.
Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters. . Topics in Catalysis, 55, 336-344. 2012.
Sulfur poisoning and regeneration of the Ag/?-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia. . Applied Catalysis B: Environmental, 117-118, 49-58. 2012.
Twin Problems of Interfacial Carbonate Formation in Nonaqueous Li–O2 Batteries. . The Journal of Physical Chemistry Letters, 3, 997-1001. 2012.
Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters. . Journal of Photonics for Energy, 2, 26001-26016. 2012.
Study of the "Fast SCR"-like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3. . Applied Catalysis B: Environmental, 113-114, 228-236. 2012.
Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111). . The Journal of Physical Chemistry C, 116, 4698-4704. 2012.
Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes. . ChemCatChem, 4, 228-235. 2012.
Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts. . The Journal of Physical Chemistry Letters, 3, 251-258. 2012.
The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction. . Physical Chemistry Chemical Physics, 14, 76-81. 2012.
Solar hydrogen production with semiconductor metal oxides : new directions in experiment and theory. . Physical Chemistry Chemical Physics, 14, 49-70. 2012.
A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction. . Physical Chemistry Chemical Physics, 14, 1235-1245. 2012.
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis. . Angewandte Chemie, 124, 278-280. 2011.
Optimizing Perovskites for the Water-Splitting Reaction. . Science, 334, 1355-1356. 2011.
Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries. . The Journal of Chemical Physics, 135, 214704. 2011.
Electronic shell structure and chemisorption on gold nanoparticles. . Physical Review B, 84, 245429. 2011.
Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces. . Chemical Engineering Science, 66, 6318-6323. 2011.
Trends in oxygen reduction and methanol activation on transition metal chalcogenides. . Electrochimica Acta, 56, 9783-9788. 2011.
On the Efficacy of Electrocatalysis in Nonaqueous Li-O2 Batteries. . Journal of the American Chemical Society, 133, 18038-18041. 2011.
Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition‐Metal Substitution. . ChemCatChem, 3, 1607-1611. 2011.
Universal transition state scaling relations for (de)hydrogenation over transition metals. . Physical Chemistry Chemical Physics, 13, 20760-20765. 2011.
On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals. . Topics in Catalysis, 54, 1143-1150. 2011.
A multifaceted approach to hydrogen storage. . Physical Chemistry Chemical Physics, 13, 16955-16972. 2011.
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like. . The Journal of Physical Chemistry B, 115, 14149-14160. 2011.
Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces. . Surface Science, 605, 1354-1359. 2011.
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids. . Catalysis Letters, 141, 1067-1071. 2011.
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces. . ChemCatChem, 3, 1159-1165. 2011.
Hydrogen evolution on Au(111) covered with submonolayers of Pd. . Physical Review B, 84, 45407. 2011.
Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt. . Catalysis Letters, 141, 909-913. 2011.
The role of transition metal interfaces on the electronic transport in lithium–air batteries. . Catalysis Today, 165, 2-9. 2011.
Solvent Critical Role in Nonaqueous Lithium-Oxygen Battery Electrochemistry. . The Journal of Physical Chemistry Letters, 2, 1161-1166. 2011.
Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution. . Nature materials, 10, 434-438. 2011.
Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility. . Physical Review B, 83, 113401. 2011.
Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions. . Catalysis Letters, 141, 370-373. 2011.
Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4. . Angewandte Chemie Int. Ed., 50, 4601-4605. 2011.
The Pt(111)/Electrolyte Interface under Oxygen Reduction Reaction Conditions: An Electrochemical Impedance Spectroscopy Study. . Langmuir, 27, 2058-2066. 2011.
Density functional theory in surface chemistry and catalysis. . Proceedings of the National Academy of Sciences, 108, 937-943. 2011.
Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces. . The Journal of Physical Chemistry C, 115, 2244-2252. 2011.
The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations. . Electrochimica Acta, 55, 7975-7981. 2010.
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations. . The Journal of Physical Chemistry C, 114, 18182-18197. 2010.
CO oxidation on PdO surfaces. . The Journal of Chemical Physics, 133, 084704. 2010.
Lithium-Air Battery: Promise and Challenges. . The Journal of Physical Chemistry Letters, 1, 2193-2203. 2010.
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels. . Energy & Environmental Science, 3, 1311-1315. 2010.
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. . Journal of Physics: Condensed Matter, 22, 253202. 2010.
Understanding Trends in Catalytic Activity: The Effect of Adsorbate-Adsorbate Interactions for CO Oxidation Over Transition Metals. . Topics in Catalysis, 53, 298-310. 2010.
Enzymatic versus Inorganic Oxygen Reduction Catalysts: Comparison of the Energy Levels in a Free-Energy Scheme. . Inorganic Chemistry, 49, 3567-3572. 2010.
Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery. . The Journal of Chemical Physics, 132, 071101. 2010.