BARONE, VINCENZO
BARONE, VINCENZO
EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach
2007 Barone, Vincenzo; P., Cimino; Pavone, Michele
INTERPRETAZIONE DI METODI IBRIDI QM/MM CON RAPPRESENTAZIONI DISCRETE E CONTINUE DEL SOLVENTE PER LO STUDIO DI SISTEMI MOLECOLARI DI GRANDI DIMENSIONI. ASPETTI STATICI E DINAMICI
2003 Barone, Vincenzo; Rega, Nadia
ACCURATE CALCULATION OF NUCLEAR MAGNETIC SHIELDINGS FOR LARGE MOLECULES IN VACUO AND IN SOLUTION
2002 Barone, Vincenzo; Cossi, Maurizio; Crescenzi, Orlando
Ab-initio study of the gas-phase structure and electronic properties of M-CH3 (M=Li,Na) and M-CCH (M=Li,Na,K): A combined post Hartree-Fock and density functional study
2000 Scalmani, G.; Bredas, J.; Barone, Vincenzo
Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model
1999 Adamo, C.; Scuseria, G.; Barone, Vincenzo
Toward reliable DF methods without adjustable parameters: the PBE0 model.
1999 Adamo, C.; Barone, Vincenzo
A theoretical study of the competition between ethylene insertion and chain transfer in cationic aluminum systems
2000 Talarico, G.; Budzelaar, Petrus Henricus Maria; Barone, Vincenzo; Adamo, C.
Antitumor agents. 2. Synthesis, structure-activity relationships and biological evaluation of substituted 5H-pyridophenoxazin-5-ones with potent antiproliferative activity
2002 Bolognese, A.; Correale, G.; Manfra, M.; Lavecchia, A.; Mazzoni, O.; Novellino, E.; Barone, Vincenzo; La Colla, P.; Loddo, R.
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional / continuum solvent model
2002 Langella, E.; Rega, Nadia; Improta, R.; Crescenzi, O.; Barone, Vincenzo
Modelling polymerization reaction at aluminum based catalysts: is DFT a reliable computational tool
2001 Talarico, G.; Barone, Vincenzo; Budzelaar, Petrus Henricus Maria; Adamo, C.
Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model
2008 Barone, Vincenzo; Cimino, P.
Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals
2008 Barone, Vincenzo; Cimino, P.; Stendardo, E.
On the interpretation of continuous wave electron spin resonance spectra of tempo-palmitate in 5-cyanobiphenyl
2008 Zerbetto, M.; Polimeno, A.; Cimino, P.; Barone, Vincenzo
, ANTITUMOR AGENTS. 2. SYNTHESIS, STRUCTURE-ACTIVITY RELATIONSHIPS AND BIOLOGICAL EVALUATION OF SUBSTITUTED 5H-PYRIDOPHENOXAZIN-5-ONES WITH POTENT ANTIPROLIFERATIVE ACTIVITY,
2002 Barone, Vincenzo; Bolognese, Adele; Correale, G.; Manfra, M.; Lavecchia, A.; Mazzoni, O.; Novellino, E.; La Colla, P.; Loddo, R.
A theoretical investigation of the ground end excited states of selected Ru and Os polypyridyl molecular dyes
2002 Guillemoles, J.; Barone, Vincenzo; Joubert, L.; Adamo, C.
Effective modeling of intrinsic and environmental effects on the structure and EPR parameters of nitroxides by an integrated QM/MM/PCM approach
2000 Improta, R.; DI MATTEO, A.; Barone, Vincenzo
Tuning of structural and magnetic properties of nitronylnitroxides by the environment. A combined experimental and computational study
1999 Adamo, C.; DI MATTEO, A.; Rey, P.; Barone, Vincenzo
Structure and magnetic properties of aza-aromatic triplet states. The case of quinoaxaline
2001 DI MATTEO, A.; DI VALENTIN, M.; Giacometti, G.; Barone, Vincenzo
Towards an effective computational protocol for the study of radiation damage in DNA bases. H addition to thymine as a test case
1999 Jolibois, F.; Grand, A.; Cadet, J.; Adamo, C.; Barone, Vincenzo
Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutirric acid
2001 Improta, R.; Kudin, K. N.; Scuseria, G. E.; Barone, Vincenzo