Browsing by Subject "ab-initio"
Now showing items 1-5 of 5
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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 ... -
Genome-wide identification of novel micrornas and their target genes in the human parasite schistosoma mansoni
(Elsevier BV, 2011-08-01) -
Theoretical and Kinetic Study of the Reactions of Ketones with HO(2) Radicals. Part I: Abstraction Reaction Channels.
(2013)This work presents an ab-initio and chemical kinetic study of the reaction mechanisms of hydrogen atom abstraction by the HO2 radical on five ketones: dimethyl, ethyl methyl, n-propyl methyl, iso-propyl methyl and iso-butyl ...