materialscloud:2021.205
Published December 1, 2021 | Version v1
Discover Dataset Open

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

Creators

  • 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

* Contact person

Description

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 these data

Files

File preview

All files

Files (332.0 MiB)

Name Size
md5:15a2d6f7cc463125e22b129da9383692
382 Bytes Preview Download
md5:d43376d078d89c35c88854c117f09942
332.0 MiB Preview Download
md5:be1e75dd347ecf6b837993239f0286e5
43.9 KiB Preview Download

References

Journal reference (Paper in which the functionalities of the interactive and freely accessible tool are described)
Z. Koczor-Benda, P. Roelli, C. Galland & E. Rosta, "Molecular Vibration Explorer: an online database and toolbox for surface-enhanced frequency conversion and infrared and Raman Spectroscopy", J. Phys. Chem. A 2022, 126, 28, 4657–4663, doi: 10.1021/acs.jpca.2c03700

Journal reference (Paper introducing the properties used to explore the database)
Z. Koczor-Benda, A. L. Boehmke, A. Xomalis, R. Arul, C. Readman, J. J. Baumberg & E. Rosta "Molecular Screening for Terahertz Detection with Machine-Learning-Based Methods", Phys. Rev. X, 11(4):041035 (2021), doi: 10.1103/PhysRevX.11.041035

Journal reference (Paper introducing the concepts used to explore the database)
P. Roelli, D. Martin-Cano, T.J. Kippenberg & C. Galland, "Molecular Platform for Frequency Upconversion at the Single-Photon Level", Phys. Rev. X,10(3):031057 (2020), doi: 10.1103/PhysRevX.10.031057