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Your search keyword '"Guerra, Maurizio"' showing total 4 results
Start Over Author "Guerra, Maurizio" Topic chemicals, plastics and rubber industries
4 results on '"Guerra, Maurizio"'

1. Role of standard diffuse functions for computing hyperfine splitting constants in radical anions

Author

Guerra, Maurizio

Subjects
Radicals (Chemistry) -- Research, Anions -- Research, Chemicals, plastics and rubber industries
Abstract

Research was conducted to examine the impact of diffuse functions on geometry and isotropic hyperfine splitting (hfs) constants of radical anions at the UQCISD/6-311G(d,p) level. Unreliable geometry and hfs constants for radical anions that are kinetically unstable in the gas phase are provided by the utilization of standard diffuse functions. A proposed method for computing reliable hfs constants in radical cations is presented.

Published
1999

2. UV-photoelectron, electron transmission, and dissociative electron attachment spectroscopies of acetone oximes

Author

Dal Colle, Maurizio, Distefano, Giuseppe, Modelli, Alberto, Jones, Derek, Guerra, Maurizio, Olivato, Paulo R., and Silva Ribeiro, Douglas da

Subjects
Ultraviolet spectroscopy -- Research, Photoelectron spectroscopy -- Research, Acetone -- Research, Conformational analysis -- Research, Electronic structure -- Research, Chemicals, plastics and rubber industries
Abstract

Research was conducted to examine the conformation and the electronic structure of various alpha-heterosubstituted acetone oximes using a multidisciplinary approach based on ultraviolet photoelectron, electron transmission and dissociative electron attachment spectroscopies and fully optimized ab initio 6-31G** and MP2/6-31G calculations. Results indicate that the characteristics of the acetone oximes are mainly governed by the mixing between the orbitals localized at the X and C = N fragments and by electrostatic interactions between the electronegative atoms and hydrogen.

Published
1998

4. One-electron reduction of 8-bromo-2-aminoadenosine in the aqueous phase: radiation chemical and DFT studies of the mechanism

Author

Kaloudis, Panagiotis, D'Angelantonio, Mila, Guerra, Maurizio, Gimisis, Thanasis, Mulazzani, Quinto G., and Chatgilialoglu, Chryssostomos

Subjects
Amino compounds -- Structure, Amino compounds -- Chemical properties, Amino compounds -- Mechanical properties, Density functionals -- Analysis, Affinity labeling -- Analysis, Chemicals, plastics and rubber industries
Abstract

A detailed chemical radiation study of 8-bromo-2-aminoadenosine (8-Br-2AA) with reducing species and 2-aminoadenosine (2AA) with oxidizing species, in aqueous solution at various pH values is presented.

Published
2008

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