BARONE, VINCENZO
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
Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide
2004 Benzi, Caterina; Cossi, Maurizio; Barone, Vincenzo
Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan
2004 Barone, Vincenzo
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
, 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.
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
Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation
2004 P., Carbonniere; 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
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
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
Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes
2004 Barone, Vincenzo
Recent advances in density functional methods, Part III
2002 Barone, Vincenzo; Bencini, A; Fantucci, P.
Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions
2004 R., Improta; Barone, Vincenzo
Interplay of electronic, environmental, and vibrational effects in determining the magnetic properties of organic free radicals
2004 R., Improta; Barone, Vincenzo
Anharmonic vibrational properties by a fully automated second order perturbative approach
2005 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
Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones
2005 A. L., Piccinelli; O., CUESTA RUBIO; M., BARRIOS CHICA; N., Mahmood; Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; L., Rastrelli
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