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Updated: Aug 18, 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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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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Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems

Renaldo T Moura1,2, Mateus Quintano1, Juliana J Antonio1

  • 1Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University, 3215 Daniel Avenue, Dallas, Texas75275-0314, United States.

The Journal of Physical Chemistry. A
|December 6, 2022
PubMed

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