Displaying 351 - 400 of 476
mBEEF: An accurate semi-local Bayesian error estimation density functional. . The Journal of Chemical Physics, 140, 144107. 2014.
Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition. . ACS Catalysis, 4, 1226-1233. 2014.
Chemical and Electrochemical Differences in Nonaqueous Li-O2 and Na-O2 Batteries. . The Journal of Physical Chemistry Letters, 5, 1230-1235. 2014.
Hydrogen adsorption on bimetallic PdAu(111) surface alloys: Minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement. . Physical Chemistry Chemical Physics, 16, 23930. 2014.
Unifying Kinetic and Thermodynamic Analysis of 2e- and 4e- Reduction of Oxygen on Metal Surfaces. . The Journal of Physical Chemistry C, 118, 6706-6718. 2014.
Effects of d-band shape on the surface reactivity of transition-metal alloys. . Physical Review B, 89, 115114. 2014.
Tuning the MoS2 Edge-Site Activity for Hydrogen Evolution via Support Interactions. . Nano letters, 14, 1381-1387. 2014.
Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol. . Nature Chemistry, 6, 320-324. 2014.
The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study. . Catalysis Letters, 144, 380-388. 2014.
Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts. . Topics in Catalysis, 57, 33-39. 2014.
Electronic Structure Effects in Transition Metal Surface Chemistry. . Topics in Catalysis, 57, 25-32. 2014.
Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001). . Journal of Catalysis, 309, 397-407. 2014.
On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets. . Topics in Catalysis, 57, 80-88. 2014.
Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis. . Topics in Catalysis, 57, 215-221. 2014.
Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces. . Physical Chemistry Chemical Physics, 16, 4720-4727. 2014.
Climbing the Activity Volcano: Core-Shell Ru@Pt Electrocatalysts for Oxygen Reduction. . ChemElectroChem, 1, 67-71. 2014.
Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode. . Nature Communications, 4, 1-6. 2013.
Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method. . Computer Physics Communications, 184, 2728-2733. 2013.
In silico search for novel methane steam reforming catalysts. . New Journal of Physics, 15, 125021. 2013.
Lithium and oxygen vacancies and their role in Li2O2 charge transport in Li-O2 batteries. . Energy & Environmental Science, 7, 720-727. 2013.
On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces. . Journal of Catalysis, 307, 275-282. 2013.
Pt Skin Versus Pt Skeleton Structures of Pt3Sc as Electrocatalysts for Oxygen Reduction. . Topics in Catalysis, 57, 245-254. 2013.
Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols. . Topics in Catalysis, 57, 135-142. 2014.
Tunneling and Polaron Charge Transport through Li2O2 in Li-O2 Batteries. . The Journal of Physical Chemistry Letters, 4, 3494-3499. 2013.
Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water. . Journal of the American Chemical Society, 135, 13521-13530. 2013.
Stability of Pt-Modified Cu(111) in the Presence of Oxygen and Its Implication on the Overall Electronic Structure. . The Journal of Physical Chemistry C, 117, 16371-16380. 2013.
Interlayer Carbon Bond Formation Induced by Hydrogen Adsorption in Few-Layer Supported Graphene. . Physical Review Letters, 111, 85503. 2013.
Electroreduction of Methanediol on Copper. . Catalysis Letters, 143, 631-635. 2013.
Analysis of sulfur-induced selectivity changes for anhydrous methanol dehydrogenation on Ni(100) surfaces. . Surface Science, 613, 58-62. 2013.
Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001). . Physical Review Letters, 110, 186101. 2013.
Thermionic current densities from first principles. . The Journal of Chemical Physics, 138, 204701. 2013.
Guest-host interactions of arenes in H-ZSM-5 and their impact on methanol-to-hydrocarbons deactivation processes. . Journal of Catalysis, 300, 235-241. 2013.
Methanol to Dimethyl Ether over ZSM-22: A Periodic Density Functional Theory Study. . ACS Catalysis, 3, 735-745. 2013.
Haldor Topsøe (1913-2013). . Angewandte Chemie - International Edition, 52, 10418. 2013.
Calculated formation and reaction energies of 3 d transition metal oxides using a hierachy of exchange-correlation functional. . Physical Review B, 88, 245204. 2013.
Ni-Fe-S cubanes in CO2 reduction electrocatalysis. . ACS Catalysis, 3, 2640. 2013.
DFT based study of transition metal nano-clusters for electrochemical NH 3 production. . Physical Chemistry Chemical Physics, 15, 7785-7795. 2013.
Modeling CO2 reduction on Pt(111). . Physical Chemistry Chemical Physics, 15, 7114-7122. 2013.
Real-Time Observation of Surface Bond Breaking with an X-ray Laser. . Science, 339, 1302-1305. 2013.
Comment on "Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications". . The Journal of Physical Chemistry C, 117, 6914-6915. 2013.
Insights into C-C Coupling in CO2 Electroreduction on Copper Electrodes. . ChemCatChem, 5, 737-742. 2013.
First-Principles Calculations of Fischer-Tropsch Processes Catalyzed by Nitrogenase Enzymes. . ChemCatChem, 5, 732-736. 2013.
Formation energies of group I and II metal oxides using random phase approximation. . Physical Review B, 87, 75207. 2013.
First principles investigation of zinc-anode dissolution in zinc–air batteries. . Physical Chemistry Chemical Physics, 15, 6416-6421. 2013.
Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO 2Reduction to CO. . The Journal of Physical Chemistry Letters, 4, 388-392. 2013.
Li-O2 Kinetic Overpotentials: Tafel Plots from Experiment and First-Principles Theory. . The Journal of Physical Chemistry Letters, 4, 556-560. 2013.
Platinum redispersion on metal oxides in low temperature fuel cells. . Physical Chemistry Chemical Physics, 15, 3279-3285. 2013.
Theoretical evidence for low kinetic overpotentials in Li-O2 electrochemistry. . The Journal of Chemical Physics, 138, 034703. 2013.
Highly Compressed Two-Dimensional Form of Water at Ambient Conditions. . Scientific Reports, 3, 01074. 2013.
The Catalyst Genome. . Angewandte Chemie International Edition, 52, 776-777. 2013.