Displaying 101 - 150 of 207
Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method. . Computer Physics Communications, 184, 2728-2733. 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.
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.
First principles investigation of zinc-anode dissolution in zinc–air batteries. . Physical Chemistry Chemical Physics, 15, 6416-6421. 2013.
Formation energies of group I and II metal oxides using random phase approximation. . Physical Review B, 87, 75207. 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.
Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO 2(110). . The Journal of Physical Chemistry C, 117, 460-465. 2013.
The Oxygen Reduction Reaction on Nitrogen-Doped Graphene. . Catalysis Letters, 143, 58-60. 2013.
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional. . Catalysis Letters, 143, 71-73. 2013.
Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters. . The Journal of Physical Chemistry Letters, 4, 222-226. 2012.
The Computational Materials Repository. . Computing in Science & Engineering, 14, 51-57. 2012.
Finite-Size Effects in O and CO Adsorption for the Late Transition Metals. . Topics in Catalysis, 55, 1276-1282. 2012.
Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study. . Physical Review B, 86, 241404. 2012.
Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111). . The Journal of Physical Chemistry C, 116, 25772-25776. 2012.
On the Mechanism of Nonaqueous Li-O 2Electrochemistry on C and Its Kinetic Overpotentials: Some Implications for Li-Air Batteries. . The Journal of Physical Chemistry C, 116, 23897-23905. 2012.
An orbital-overlap model for minimal work functions of cesiated metal surfaces. . Journal of Physics: Condensed Matter, 24, 445007. 2012.
Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces. . ChemCatChem, 4, 1856-1861. 2012.
Unifying the 2e- and 4e- Reduction of Oxygen on Metal Surfaces. . The Journal of Physical Chemistry Letters, 3, 2948-2951. 2012.
Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides. . The Journal of Physical Chemistry C, 116, 21077-21082. 2012.
Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis. . Physical Chemistry Chemical Physics, 14, 14010-14022. 2012.
The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT. . Journal of Catalysis, 293, 205-214. 2012.
CO hydrogenation to methanol on Cu-Ni catalysts: Theory and experiment. . Journal of Catalysis, 293, 51-60. 2012.
Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22. . Catalysis Letters, 142, 1057-1060. 2012.
Reversible graphene-metal contact through hydrogenation. . Physical Review B, 86, 75417. 2012.
Evidence of Scrambling over Ruthenium-based Catalysts in Supercritical-water Gasification. . ChemCatChem, 4, 1185-1189. 2012.
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces. . ACS Catalysis, 2, 1654-1660. 2012.