Speaker
Description
Infrared Spectroscopy (IR) is crucial in heterogeneous catalysis for identifying active sites, yet existing simulations lack comprehensice peak broadening output. We propose an application to generate complete spectra from Density Functional Theory (DFT) data, facilitating comparison with experimental results. Built on CaRMeN, it manages data in an SQL database, ensuring efficiency and security. The frontend employs React and Relay for a user-friendly interface. Our tool integrates experimental and DFT-simulated IR spectra, allowing for metadata inclusion and responsive search. Users can organize spectra for comparison and adjust them, with options for transmission and absorbance data. Pre-defined Views aid in common adsorbate-catalyst analysis.