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.
Experimental evidence for a variable first shell coordination of the cadmium (II) ion in aqueous solution
2005 P., D'Angelo; G., Chillemi; Barone, Vincenzo; G., Mancini; N., Sanna; I., Persson
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
Building cavities in a fluid or ord-like particles: a contribution to the salvation free energy in isotropic and anisotropic polarizable continuum method.
2005 Benzi, Caterina; Cossi, Maurizio; R., Improta; Barone, Vincenzo
MD simulation of the Na+-phenylalanine complex in water: competition between cation-π interaction and aqueous salvation
2005 F., Costanzo; R. G., DELLA VALLE; Barone, Vincenzo
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
Regioselectivity and nucleophilic control in the cyclopropane ring opening of Duocarmycin SA derivatives under neutral and acid conditions: a quantum mechanical study in gas-phase and in solution
2004 P. CIMINO, L. GOMEZ PALOMA; Barone, Vincenzo
Disordered chain conformation of poly(tetrafluoroethylene) in the high temperature crystalline form I
2004 M., D'Amore; Auriemma, Finizia; DE ROSA, Claudio; Barone, Vincenzo
Il ruolo dei metodi ab initio nelllo studio dei materiali
2007 Causa', Mauro; 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