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Found 25 dataset(s) matching "Density functional theory".
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JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density functional theory, machine...
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This dataset supports the manuscript " Interface formation and Schottky barrier height for Y, Nb, Au, and Pt on Ge as determined by hard x-ray photoelectron spectroscopy", and consists of two...
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Recently, we identified seven novel hydroxy-carboxylic acids resulting from gas-phase reactions of isoprene in the presence of nitrogen oxides (NOx), ozone (O3), and/or hydroxyl radicals (OH). In...
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The data describe density functional theory (DFT) calculations of the pH dependent reaction barriers for the hydrolysis of four different monoterpene nitrates. These data are used to predict...
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The attached extensive computational chemistry dataset involves detailed electronic structure (density functional theory - DFT) and kinetic calculation (master equation formalism) outputs for the...
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Atomic Reference Data for Electronic Structure Calculations contains total energies, partial energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several...
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The attached extensive computational chemistry dataset was succinctly presented by Piletic et al. (Journal of Physical Chemistry A, 2017, DOI: 10.1021/acs.jpca.7b08229) and involves detailed...
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Data and code accompanying the following publication: Sharad Mahatara and Stephan Lany, "Heterostructural interface engineering for ultrawide gap nitrides from first principles: TaC/AlN and...
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Included here are figures and other relevant data from the paper "Targeted Chemical Pressure Yields Tunable Millimeter-Wave 5G Dielectric with Unparalleled Performance" published online in Nature...
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The data describe the energetics and kinetics of first and second generation OH initiated autoxidation reactions (H shifts and endo cyclizations) for limonene, alpha-pinene and beta-pinene. Ring...
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Dataset and workflow for the Construction of Amorphous Structure Models via Relaxation of Random Arrangements of Molecules. This is associated with manuscript "Construction of Amorphous Structure...
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The estimation of remaining useful life (RUL) of a faulty component is at the center of system prognostics and health management. It gives operators a potent tool in decision making by quantifying...
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This paper presents a new methodology for automatic knowledge driven data mining based on the theory of Mercer Kernels, which are highly nonlinear symmetric positive definite mappings from the...
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This dataset consists of characterization of telechelic functional polyethylene oligomers, precursors, and resultant step-growth polyethylene with urethane-linkages between segments of different...
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Benthic invertebrates are important trophic links in aquatic food webs and serve as useful bioindicators of environmental conditions because their responses integrate the effects of both water and...
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The betweenness (bc; grsg_lcp_betweenness_centrality) defines the importance of a node in a graph based on how many times it occurs in the shortest path between all pairs of nodes. In other words,...
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Closeness centrality (cc; grsg_lcp_closeness_centrality) measures the average length of the shortest path between the node and all other nodes in the graph. The more central a node, the closer it...
