Browsing by Subject "G3(MP2)//B3LYP"
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Article
A computational study of the conformations of the boric acid (B(OH)3), its conjugate base ((HO)2BO-) and borate anion (B(OH)4 -)
(2008)The conformations of boric acid (1), its conjugate basis (2) and borate anion (3) have been investigated with the B3LYP, HF, MP2 and QCISD methods with a variety of basis sets. Transition-state structures connecting the ...
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Article
A computational study on the possible role of oxygen in the oxidation of methionine and dimethylsulfide initiated by OH radicals
(2013)The oxidation of methionine residues (Met) is related with the pathogenesis of diseases like Alzheimer's. Density functional theory (B3LYP) calculations are used to investigate the thermochemistry of several possible ...