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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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CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine

Stefano Pelloni1, Inmaculada García Cuesta

  • 1Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia. via Campi 183, 41100, Modena, Italy.

Journal of Computational Chemistry
|July 23, 2014
PubMed

Keywords:
CCSDchiral discriminationcomplete basis setshielding polarizability

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