BARONE, VINCENZO
BARONE, VINCENZO
EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach
2007 Barone, Vincenzo; P., Cimino; Pavone, Michele
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.
Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method
2007 R., Improta; Barone, Vincenzo; F., Santoro
Anharmonic vibrational properties by a fully automated second order perturbative approach
2005 Barone, Vincenzo
Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives
2006 T., Gustavsson; A., Banyasz; E., Lazzarotto; D., Markovitsi; G., Scalmani; M. J., Frisch; Barone, Vincenzo; R., Improta
Accurate static polarizabilities by density functional theory: Assessment of the PBE0 model
1999 Adamo, C.; Cossi, M.; Scalmani, G.; Barone, Vincenzo
A direct procedure for the evaluation of solvent effects in MC-SCF calculations
1999 Cossi, M.; Barone, Vincenzo; Robb, M.
An accurate density-functional method for the study of magnetic properties. The PBE0 model
1999 Adamo, C.; Cossi, M.; Barone, Vincenzo
Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution.
2002 Benzi, C.; Improta, R.; Scalmani, G.; Barone, Vincenzo
Radical cations of DNA bases: some insights on structure and fragmentation patterns by density functional methods
2000 Improta, R.; Scalmani, G.; Barone, Vincenzo
Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: a combined computational and experimental study of 2,2,5,5-tetramethyl-3-carboxypyrrolidine and 2,2,6,6-tetramethyl-4-carboxypiperidine nitroxides
2002 Saracino, G. A. A.; Tedeschi, A.; D'Errico, G.; Improta, R.; Franco, L.; Ruzzi, M.; Corvaia, C.; Barone, Vincenzo
Through bond and through space effects in the magnetic properties of nitroxide biradicals by an integrated QM/MM approach including solvent effects
1999 Barone, Vincenzo; DI MATTEO, A.; Mele, F.; De, P. R. MOREIRA I.; Illas, F.
Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation
2004 P., Carbonniere; Barone, Vincenzo