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Updated: Mar 3, 2026

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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Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The

Daria Ruth Galimberti1, Alberto Milani1, Marie-Pierre Gaigeot2

  • 1Politecnico di Milano - Dip. Chimica, Materiali, Ing. Chimica "G. Natta", Piazza Leonardo da Vinci 32, 20133 Milan, Italy.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|April 28, 2017
PubMed

Keywords:
Ab-initio/first principles (AIMD/FPMD) molecular dynamicsConformational potentialHalogenated moleculesQuantum chemical simulationsVibrational spectroscopy

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