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Updated: Nov 21, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Comparing B3LYP and B97 Dispersion-corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen

Esther F Grossman1, Damilola A Daramola2, Gerardine G Botte3

  • 1Department of Physics and Astronomy, Center for Electrochemical Engineering Research, Ohio University, Athens, OH 45701, USA.

Chemistryopen
|January 12, 2021
PubMed

Keywords:
ammonia adsorptionammonia synthesisdensity functional calculationsdispersion methodsiridium

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