BARONE, VINCENZO
BARONE, VINCENZO
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
Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution
2004 P., Cimino; R., Improta; G., Bifulco; R., Riccio; L., GOMEZ PALOMA; Barone, Vincenzo
Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach. Glycyl radical as a case study
2004 I., Ciofini; Barone, Vincenzo; C., Adamo
Vibrational zero point energies and thermodynamic functions beyond the harmonic approximation
2004 Barone, Vincenzo
Theoretical investigation into the influence of conformational equilibria on the water-exchange process in magnetic resonance imaging contrast agents
2004 U., Cosentino; D., Pitea; G., Moro; Barone, Vincenzo; A., Villa; R. N., Muller; F., Botteman
Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes
2004 Barone, Vincenzo
Achieving linear-scaling computational cost for the polarizable continuum model of solvation
2004 Scalmani, Giovanni; Barone, Vincenzo; K. N., Kudin; C. S., Pomelli; G. E., Scuseria; M. J., Frisch
Absorption and Fluorescence Spectra of Uracil in the Gas Phase and in Aqueous Solution: A TD-DFT Quantum Mechanical Study
2004 R., Improta; Barone, Vincenzo
Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues
2004 Barone, Vincenzo; Langella, Emma; R., Improta
Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide
2004 Benzi, Caterina; Cossi, Maurizio; Barone, Vincenzo