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Contribution of the empirical dispersion correction on the conformation of short alanine peptides obtained by gas-phase qm calculations
(Canadian Science Publishing, 2013-09-01)
In this work we analyze the effect of the inclusion of an empirical dispersion term to standard DFT (DFT-D) in the prediction of the conformational energy of the alanine dipeptide (Ala2) and in assessing the relative ...