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Molecular vibration explorer: an online database and toolbox for surface-enhanced frequency conversion, infrared and Raman spectroscopy

Zsuzsanna Koczor-Benda1,2*, Philippe Roelli3*, Christophe Galland4*, Edina Rosta1,2*

1 Department of Physics and Astronomy, University College London, London, WC1E 6BT, United Kingdom

2 Department of Chemistry, King's College London, London, SE1 1DB, United Kingdom

3 Nano-optics group, CIC nanoGUNE BRTA, 20018 San Sebastian, Spain

4 Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: z.koczor-benda@ucl.ac.uk, p.roelli@nanogune.eu, chris.galland@epfl.ch, e.rosta@ucl.ac.uk
DOI10.24435/materialscloud:p7-w6 [version v1]

Publication date: Dec 01, 2021

How to cite this record

Zsuzsanna Koczor-Benda, Philippe Roelli, Christophe Galland, Edina Rosta, Molecular vibration explorer: an online database and toolbox for surface-enhanced frequency conversion, infrared and Raman spectroscopy, Materials Cloud Archive 2021.205 (2021), doi: 10.24435/materialscloud:p7-w6.


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.

Materials Cloud sections using this data

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File name Size Description
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


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper in which the functionalities of the interactive and freely accessible tool are described (manuscript in preparation))
Z. Koczor-Benda, P. Roelli, C. Galland & E. Rosta, “Molecular Vibration Explorer: an online database and toolbox for terahertz detection, surface-enhanced infrared and Raman spectroscopy”, arXiv:XXX (2021)
Journal reference (Paper introducing the properties used to explore the database)
Journal reference (Paper introducing the concepts used to explore the database)


vibrational properties density-functional theory light-vibration couplings molecular optomechanical conversion ERC/THOR/829067

Version history:

2021.205 (version v1) [This version] Dec 01, 2021 DOI10.24435/materialscloud:p7-w6