Search Results - "Bossa, Mario"

A computational study on the mechanism of NO decomposition catalyzed by Cu-ZSM-5: A comparison between single and dimeric Cu+ active sites by Morpurgo, Simone, Moretti, Giuliano, Bossa, Mario

“…[Display omitted] ► The mechanism of NO decomposition catalyzed by Cu-ZSM-5 was investigated. ► The catalytic activity of Cu+ pairs was compared with that of a…”
Get full text

Basis set effects on Cu(I) coordination in Cu-ZSM-5: a computational study by Morpurgo, Simone, Moretti, Giuliano, Bossa, Mario

“…DFT calculations on the coordination of Cu + to the framework oxygen atoms of Al-substituted ZSM-5 were performed by using combinations of different basis sets…”
Get full text

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

Get full text

On the electronic states of the extended porphyrin family by Bossa, Mario, Cervone, Elena, Garzillo, Carmine, Del Re, Giuseppe

“…The ground and lower excited electronic singlet and triplet states of eight macrocycles resulting from porphyrin by replacing pyrroles with pyridines or…”
Get full text

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…”
Get full text

A theoretical study on the sugars' mutarotation: the epimerisation of 2-tetrahydropyranol catalysed by formamidine, benzamidine and by the 2-aminopyridine/2-iminopyridine tautomeric couple by Morpurgo, Simone, Grandi, Andrea, Zazza, Costantino, Bossa, Mario

“…The mutarotation of the model sugar 2-tetrahydropyranol promoted by bifunctional catalysts such as formamidine, benzamidine and 2-aminopyridine/2-iminopyridine…”
Get full text

The use of ab initio and DFT calculations in the interpretation of ultraviolet photoelectron spectra: the rotational isomerism of anisole and thioanisole as a case study by Bossa, Mario, Morpurgo, Simone, Stranges, Stefano

“…The rotational isomerism of anisole and thioanisole was investigated by means of several computational methods, in the framework of the Møller–Plesset and…”
Get full text

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…”
Get full text

On the electronic states of macrocycles of the extended porphyrin family and their coordination compounds by Bossa, Mario, Cervone, Elena, Garzillo, Carmine, Peluso, Andrea

“…The electronic absorption spectra of Ni, Zn and Mg hemiporphyrazine derivatives are presented and discussed together with theoretical results obtained by…”
Get full text

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…”
Get full text

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…”
Get full text

Proprietà elettroniche di macrocicli azotati. Porfirina ed emiporfirazina by Adamo, Nota di Carlo, Bossa, Mario, Cervone, Elena, Nota, Paolo, Furlani, Claudio

Get full text