Found 28 datasets matching "computational chemistry".
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The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of gas-phase molecules. The goals are...
Search relevance: 181.66 | Views last month: 7 -
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: 101.96 | 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: 82.15 | Views last month: 1 -
The US Environmental Protection Agency’s (EPA) Distributed Structure-Searchable Toxicity (DSSTox) database, launched publicly in 2004, currently exceeds 875 K substances spanning hundreds of lists...
Search relevance: 81.57 | 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: 79.07 | Views last month: 0 -
The set of commercially available chemical substances in commerce that may have significant global warming potential (GWP) is not well defined. Although there are currently over 200 chemicals with...
Search relevance: 78.12 | Views last month: 4 -
The NCAR LSM 1.0 is a land surface model developed by Gordon Bonan to examine biogeophysical and biogeochemical land-atmosphere interactions, especially the effects of land surfaces on climate and...
Search relevance: 40.30 | Views last month: 1 -
This research was designed to evaluate whether a biologically-based computational model aligned with an adverse outcome pathway (AOP) could effectively predict animal (in vivo) responses to...
Search relevance: 37.65 | Views last month: 2 -
Current studies on nontarget analysis and toxicities of PFASs are disconnected, due to the challenges posed by the large numbers (>1,000) and diverse structures of PFASs. The SECC method provides...
Search relevance: 35.22 | Views last month: 0 -
The contents of the chemistry database, presently containing ~ 760,000 substances, are available as public domain data for download. The chemistry content underpinning the Dashboard has been...
Search relevance: 30.71 | Views last month: 6 -
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: 30.56 | Views last month: 0 -
The geocellular model of the St. Peter Sandstone was constructed for the University of Illinois at Urbana-Champaign DDU feasibility study. Starting with the initial area of review (18.0 km by 18.1...
Search relevance: 28.09 | Views last month: 0 -
The geocellular model of the Mt. Simon Sandstone was constructed for the University of Illinois at Urbana-Champaign DDU feasibility study. Starting with the initial area of review (18.0 km by 18.1...
Search relevance: 27.08 | Views last month: 0 -
The release of elements of concern (EoC) to surface water can involve both natural and anthropogenic sources. Elevated EoC concentrations can pose a risk to human health, wildlife, and ecosystem...
Search relevance: 24.67 | Views last month: 2 -
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: 6.44 | Views last month: 2 -
NeXLUncertainties.jl is a Julia package implementing algorithms for the propagation of uncertainties in multi-variate measurement models.
Search relevance: 5.78 | Views last month: 0 -
Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning...
Search relevance: 5.30 | Views last month: 0 -
A library implementing basic matrix correction algorithms, iteration algorithms and other quantitative correction algorithms related to estimating the composition from X-ray intensity data. ...
Search relevance: 4.79 | Views last month: 0 -
NeXLCore.jl represents the basic physics related data and algorithms necessary to interpret and understand X-ray emission.
Search relevance: 4.74 | Views last month: 0
