Found 65 datasets matching "density functional".
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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: 77.24 | Views last month: 1 -
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: 76.10 | Views last month: 0 -
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: 74.12 | 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: 70.16 | 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: 67.12 | 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: 49.45 | Views last month: 0 -
A method to quantify the probabilistic controller taskload inherent to maintaining aircraft adherence to 4-D trajectories within flow corridors is presented. An Ornstein- Uhlenbeck model of the...
Search relevance: 41.74 | Views last month: 0 -
Data includes functional group cover of exotic annual grasses, shallow rooted perennial grasses, and cover, basal diameter, height, and density of deep-rooted perennial grasses within the first...
Search relevance: 39.72 | 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: 38.56 | 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: 36.06 | Views last month: 0 -
Treatment to prevent progression of heart failure has been targeted to reverse the consequences of heart failure and to a lesser extent the cause – the atherosclerotic plaque itself. Less than 50%...
Search relevance: 35.85 | Views last month: 2 -
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: 35.24 | 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: 35.21 | Views last month: 1 -
Essential fish habitat (EFH) for Gulf of Mexico waters and/or substrate areas in the Gulf of Mexico, which may include estuaries and open water from the US/Mexico border to the boundary between...
Search relevance: 35.01 | Views last month: 0 -
This dataset provides initial condition files for initializing the Ecosystem Demography Model (ED2). This dataset holds regional forest structure characteristics across the Brazilian Amazon that...
Search relevance: 34.80 | Views last month: 2 -
Densities of juvenile fishery species and other animals (all generally 100 mm total length) were summarized for shallow estuarine areas along coastal Texas and Louisiana. The purpose was to...
Search relevance: 33.14 | Views last month: 1 -
Background: Homeotic genes are key developmental regulators that are highly conserved throughout evolution. Their encoded homeoproteins function as transcription factors to control a...
Search relevance: 31.57 | Views last month: 0 -
This work is part of a study of the immunological effects of exposure to alternative flame retardants in avian species. For the pathology portion of the study, hatchling American kestrels (Falco...
Search relevance: 30.61 | Views last month: 0 -
This data release includes six child items of soil and vegetation data from lake margin soils of the Yukon Flats National Wildlife Refuge, Alaska. Data includes multiple lakes that are defined as...
Search relevance: 30.39 | Views last month: 0
