Publication date: Dec 01, 2021
We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling strength of a large collection of thiolated molecules. The `Gold' version of the database gathers the results from density functional theory calculations on 2'800 commercially available thiol compounds linked to a gold atom, with the main motivation to screen the best molecules for THz and mid-infrared to visible upconversion. Additionally, the `Thiol' version of the database contains results for 1'900 unbound thiolated compounds.They both provide access to a comprehensive set of computed spectroscopic parameters for all vibrational modes of all molecules in the database. Infrared absorption, Raman scattering and vibrational sum- and difference frequency generation cross sections can be simultaneously investigated by the user. Molecules can be screened for various parameters in custom frequency ranges, such as large Raman cross-section under specific molecular orientation, or large orientation-averaged sum-frequency generation (SFG) efficiency. The user can select polarization vectors for the electromagnetic fields, set the orientation of the molecule and customize parameters for plotting the corresponding IR, Raman and sum-frequency spectra.
|332.0 MiB||Contains the DFT calculations results used for the application and the pictures of the molecules|
|43.9 KiB||Contains the different jupyter notebooks constituting the web application and the different tools and scripts to run them|
|2021.205 (version v1) [This version]||Dec 01, 2021||DOI10.24435/materialscloud:p7-w6|