Search Results - "Morpurgo, Giorgio O"

Models and Molecular Orbital Semiempirical Calculations in the Study of the Spectroscopic Properties of Bovine Serum Amine Oxidase Quinone Cofactor by Bossa, Mario, Morpurgo, Giorgio O, Morpurgo, Laura

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Ab initio study of intramolecular proton transfer reactions in cytosine by Morpurgo, Simone, Bossa, Mario, Morpurgo, Giorgio O.

“…The activation energies of intramolecular proton transfer reactions of cytosine in the gas phase were computed through ab initio calculations. MP2/6-31G ** and…”
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Critical test of PM3-calculated proton transfer activation energies: a comparison with ab initio and AM1 calculations by Morpurgo, Simone, Bossa, Mario, Morpurgo, Giorgio O.

“…Intra- and intermolecular proton transfer activation energies are calculated by means of the semiempirical PM3 method and compared with ab initio results…”
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Modulation of the proton-transfer equilibrium of the adducts between 2-hydroxy- p-quinones and 4-( N, N-dimethyl)aminopyridine: a semiempirical MO study by Morpurgo, Simone, Brahimi, Meziane, Bossa, Mario, Morpurgo, Giorgio O.

“…AM1 and PM3 semiempirical calculations were performed on the adducts between 2,5-dihydroxy-1, 4-benzoquinone ( DHpQ) or 2-hydroxy-5-methyl-1, 4-benzoquinone…”
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AM1 studies of hydrogen bonded adducts between 2,5-dihydroxy- p-quinone and N-bases by Bossa, Mario, Morpurgo, Giorgio O., Morpurgo, Laura

“…Semiempirical AM1 calculations were used to optimize the geometry of the adducts formed by 2,5-dihydroxy- p quinone (DH pQ) with substituted pyridines or…”
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