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OSTI DB

Titlesort descending Year
Trends in the Thermodynamic Stability of Ultrathin Supported Oxide Films 2016
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals 2015
A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction 2016
A multifaceted approach to hydrogen storage 2011
A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction 2015
A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction 2012
A Theoretical Investigation into the Role of Surface Defects for Oxygen Evolution on RuO2 2017
A Theoretical Study of Methanol Oxidation on RuO2(110): Bridging the Pressure Gap 2017
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like 2011
Acetaldehyde as an Intermediate in the Electroreduction of Carbon Monoxide to Ethanol on Oxide-Derived Copper 2016
Activating and Optimizing MoS2 Basal Planes for Hydrogen Evolution through the Formation of Strained Sulfur Vacancies 2016
Active and Stable Ir@Pt Core–Shell Catalysts for Electrochemical Oxygen Reduction 2017
Active and Stable Ir@Pt Core–Shell Catalysts for Electrochemical Oxygen Reduction 2016
Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study 2014
Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols 2013
Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts 2012
Al-Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory 2015
Ammonia dynamics in magnesium ammine from DFT and neutron scattering 2010
Ammonia synthesis from N2 and H2O using a lithium cycling electrification strategy at atmospheric pressure 2017
An Electrochemical Impedance Spectroscopy Investigation of the Overpotentials in Li–O2 Batteries 2015
An orbital-overlap model for minimal work functions of cesiated metal surfaces 2012
Analysis of sulfur-induced selectivity changes for anhydrous methanol dehydrogenation on Ni(100) surfaces 2013
Analyzing the Case for Bifunctional Catalysis 2016
Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde 2012
Applications of ALD MnO to electrochemical water splitting 2015
Assessing the reliability of calculated catalytic ammonia synthesis rates 2014
Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt 2011
Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning 2016
Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study 2012
Band edge engineering of oxide photoanodes for photoelectrochemical water splitting: Integration of subsurface dipoles with atomic-scale control 2016
Barriers of Electrochemical CO2 Reduction on Transition Metals 2016
Benchmarking HER and OER Electrocatalysts for Solar Water Splitting Devices 2015
Benchmarking nanoparticulate metal oxide electrocatalysts for the alkaline water oxidation reaction 2015
Beyond Lithium Ion Batteries 2015
Bifunctional alloys for the electroreduction of CO2 and CO 2016
Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution 2011
Bond Order Conservation Strategies in Catalysis Applied to the NH3 Decomposition Reaction 2017
Building upon the Koutecky-Levich Equation for Evaluation of Next-Generation Oxygen Reduction Reaction Catalysts 2017
Calculated formation and reaction energies of 3 d transition metal oxides using a hierachy of exchange-correlation functional 2013
Carbon Dioxide Electroreduction using a Silver–Zinc Alloy 2017
Catalysis in Real Time using X-ray Lasers 2017
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis 2011
Cation-exchanged zeolites for the selective oxidation of methane to methanol 2017
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends 2015
Chemical and Electrochemical Differences in Nonaqueous Li-O2 and Na-O2 Batteries 2014
Chemical and Phase Evolution of Amorphous Molybdenum Sulfide Catalysts for Electrochemical Hydrogen Production 2016
Chemical Bond Activation Observed with an X-ray Laser 2016
Climbing the Activity Volcano: Core-Shell Ru@Pt Electrocatalysts for Oxygen Reduction 2014
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional 2013
CO hydrogenation to methanol on Cu-Ni catalysts: Theory and experiment 2012