ArticleThe journal of physical chemistry. A2022
Molecular Vibration Explorer: an Online Database and Toolbox for Surface-Enhanced Frequency Conversion and Infrared and Raman Spectroscopy.
Article in The journal of physical chemistry. A, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- Generative design of functional organic molecules for terahertz radiation detection.Digital discovery · 2025Article
- Accurate and Efficient Phonon Calculations in Molecular Crystals via Minimal Molecular Displacements.Journal of chemical theory and computation · 2025Article
- Machine learning and data-driven methods in computational surface and interface science.npj computational materials · 2025Review
- Photon antibunching in single-molecule vibrational sum-frequency generation.Nanophotonics (Berlin, Germany) · 2025Article
- Synthesis and Raman Detection of 5-Amino-2-mercaptobenzimidazole Self-Assembled Monolayers in Nanoparticle-on-a-Mirror Plasmonic Cavity Driven by Dielectric Waveguides.Nano letters · 2024Article
- Molecular Vibration Explorer: an Online Database and Toolbox for Surface-Enhanced Frequency Conversion and Infrared and Raman Spectroscopy.The journal of physical chemistry. A · 2022Article
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Authors and funding
4 authors.
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Abstract
We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling strengths of a large collection of thiolated molecules. The "Gold" version of the database gathers the results from density functional theory calculations on 2800 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 1900 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. The user can simultaneously investigate infrared absorption, Raman scattering, and vibrational sum- and difference-frequency generation cross sections. Molecules can be screened for various parameters in custom frequency ranges, such as a large Raman cross-section under a specific molecular orientation, or a 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. We illustrate the capabilities of this tool with selected applications in the field of surface-enhanced spectroscopy.
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