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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Discovery of Function in the Enolase Superfamily: d-Mannonate and d-Gluconate Dehydratases in the d-Mannonate Dehydratase Subgroup
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A family of UO22+-5-Nitro-1,3-dicarboxylate hybrid materials: Structural variation as a function of pH and structure directing species
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Controlled Dopant Distribution and Higher Doping Efficiencies by Surface-Functionalized Atomic Layer Deposition
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Materials Chemistry in 3D Templates for Functional Photonics
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Modulation of the growth per cycle in Atomic Layer Deposition using reversible surface functionalization
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A universal and versatile route for selective covalent tethering of single-site catalyst and functional grops on the surface of ordered mesoporous carbons
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Imide- and Amide-Functionalized Polymer Semiconductors
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CO Oxidation by Subnanometer AgxAu3–x Supported Clusters via Density Functional Theory Simulations
The activity of AgxAu3–x/MgO(100) clusters in CO oxidation is investigated computationally via systematic sampling techniques. It is found that these subnanometer species transform after ligand adsorption into reaction complexes which catalyze CO oxidation through a variety of different mechanisms, occurring via both Langmuir–Hinshelwood and Eley–Rideal paths and in some cases directly involving the oxide support. The alloyed Ag2Au1 cluster is proposed as the best catalyst in terms of efficiency and robustness.
Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals
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Calculating Off-Site Excitations in Symmetric Donor–Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals
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Impact of d-Orbital Occupation on Metal-Carbon Bond Functionalization
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Gas-Phase Azide Functionalization of Carbon
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