BARONE, VINCENZO
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.
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
Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation
2004 P., Carbonniere; Barone, Vincenzo
Hydrogen-bonding between the hydrogen peroxide molecule and the hydroperoxy radical (H2O2-HO2): the global minimum
2004 M. E., Alikhani; Barone, Vincenzo
Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation
2004 P., Carbonniere; Barone, Vincenzo
Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan
2004 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
Vibrational spectra of difluorosilane from a hybrid ab-initio and DFT quartic force field
2005 D., Begue; P., Carbonniere; Barone, Vincenzo; C., Pouchan
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
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
Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide
2004 Benzi, Caterina; Cossi, Maurizio; Barone, Vincenzo
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 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
An integrated computational approach for the modeling of CW-ESR spectra of free radicals in solution
2006 P., Cimino; A., Polimeno; Barone, Vincenzo
Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes
2004 Barone, Vincenzo
Solvent Effect on the Singlet Excited-state Dynamics of 5-Fluorouracil in Acetonitrile as Compared with Water
2006 T., Gustavsson; N., Sarkar; E., Lazzarotto; D., Markovitsi; Barone, Vincenzo; R., Improta
Performance of ab-initio and DFT PCM methods in calculating vibrational spectra in solution: formaldehyde in acetonitrile as a test case
2005 D., Begue; P., Carbonniere; Barone, Vincenzo; C., Pouchan
Computational evidence for a variable first shell coordination of the cadmium (II) ion in aqueous solution
2005 G., Chillemi; Barone, Vincenzo; P., Dangelo; G., Mancini; I., Persson; N., Sanna
Solvent effects on molecular interactions: new hints from an integrated density functional/polarizable continuum model
2005 P., Cimino; Barone, Vincenzo