High-throughput Computational Screening of Hydrocarbon Molecules for Long-wavelength Infrared Imaging

<p>This repository contains datasets associated with the paper titled "High-throughput Computational Screening of Hydrocarbon Molecules for Long-wavelength Infrared Imaging," accepted at ACS Materials Letters Journal.</p> <p><strong>Contents:</strong></p> <ol> <li> <p><strong>Optimized XYZ Coordinates:</strong> The hydrocarbon molecules' XYZ coordinates, obtained using the B3LYP functional and the 6-31g(d,p) basis set in Gaussian 16 software, used to simulate the IR spectra (including transition energies and absorption intensities) of the molecules.</p> </li> <li> <p><strong>Broadened Molar Absorptivity IR Spectra:</strong> The dataset's IR spectra, broadened using a Lorentzian band shape with a gamma (half-width at half-height) value of 5 cm⁻&sup1;. Molecules with imaginary frequencies have been excluded.</p> </li> <li> <p><strong>Related SMILES Strings:</strong> Contains SMILES strings for these hydrocarbons.</p> </li> <li> <p><strong>NUMBERS_SMILES.csv:</strong> Provides the associated SMILES string for each numerated XYZ coordinate.</p> </li> </ol> <p>For any inquiries, please contact Dr. Maliheh Shaban Tameh at malihe.shaban<a rel="noreferrer">@gmail.com</a></p>