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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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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, HOMO, LUMO, MESP surfaces and reactivity descriptors of amylamine and its isomers: A DFT study

Apoorva Dwivedi1, Ambrish Kumar Srivastava2, Abhishek Bajpai1

  • 1Department of Physics, Govt. Kakatiya P.G. College, Jagdalpur, Dist. Bastar, Chhattisgarh 494001, India.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|May 13, 2015
PubMed

Keywords:
AmylamineChemical reactivityDFTIsomersVibrational analysis

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