Comparative dataset of experimental and computational attributes of UV/vis absorption spectra.

ABSTRACT: The ability to auto-generate databases of optical properties holds great prospects in data-driven materials discovery for optoelectronic applications. We present a cognate set of experimental and computational data that describes key features of optical absorption spectra. This includes an auto-generated database of 18,309 records of experimentally determined UV/vis absorption maxima, ?max, and associated extinction coefficients, ?, where present. This database was produced using the text-mining toolkit, ChemDataExtractor, on 402,034 scientific documents. High-throughput electronic-structure calculations using fast (simplified Tamm-Dancoff approach) and traditional (time-dependent) density functional theory were executed to predict ?max and oscillation strengths, f (related to ?) for a subset of validated compounds. Paired quantities of these computational and experimental data show strong correlations in ?max, f and ?, laying the path for reliable in silico calculations of additional optical properties. The total dataset of 8,488 unique compounds and a subset of 5,380 compounds with experimental and computational data, are available in MongoDB, CSV and JSON formats. These can be queried using Python, R, Java, and MATLAB, for data-driven optoelectronic materials discovery.

SUBMITTER: Beard EJ 

PROVIDER: S-EPMC6895184 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature