Surface-enhanced spectroscopy leverages the extreme enhancement of molecular signals in carefully engineered metallic nanostructures. There is great potential of surface-enhanced infrared absorption, Raman scattering, and vibrational sum-frequency generation for biosensing, security scanning, THz detection, or even remote control of chemical reactions. However, the search for optimal molecules for these applications is a tedious work. To facilitate this search, we have created an open-access interactive online database and toolbox, Molecular Vibration Explorer (available at https://molecular-vibration-explorer.materialscloud.io/), that enables exploring and screening thousands of molecules specifically for surface-enhanced spectroscopy. Based on accurate quantum chemistry calculations complemented by comprehensive numerical tools, this platform enables highly customized visualization of vibrational spectroscopic properties for various field polarizations and molecular orientations. We demonstrate the capabilities of the platform for applications in SERS tags, vibrational strong coupling, and toxic substance detection by frequency up-conversion.
Authors: Zsuzsanna Koczor-Benda, Philippe Roelli, Christophe Galland, Edina Rosta