Found 16 datasets 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...
Search relevance: 134.07 | Views last month: 1 -
Based on the volcano plot developed by Dr. Goldsmith group (Report linked in submission), we utilized DFT (density functional theory) calculations to search for bimetallic materials in the...
Search relevance: 132.79 | Views last month: 0 -
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...
Search relevance: 132.10 | Views last month: 0 -
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...
Search relevance: 124.68 | Views last month: 0 -
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...
Search relevance: 87.30 | Views last month: 0 -
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...
Search relevance: 71.58 | Views last month: 0 -
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...
Search relevance: 66.97 | Views last month: 2 -
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...
Search relevance: 62.72 | Views last month: 0 -
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...
Search relevance: 60.55 | Views last month: 0 -
The attached extensive computational chemistry dataset involves detailed electronic structure (density functional theory - DFT) and kinetic calculation (master equation formalism) outputs for the...
Search relevance: 55.68 | Views last month: 1 -
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,...
Search relevance: 53.02 | Views last month: 0 -
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...
Search relevance: 50.28 | Views last month: 0 -
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...
Search relevance: 47.12 | Views last month: 0 -
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...
Search relevance: 44.06 | Views last month: 0 -
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...
Search relevance: 34.40 | Views last month: 2
