BARONE, VINCENZO

BARONE, VINCENZO  

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Titolo Tipologia Data di pubblicazione Autore(i) File
Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water 1.1 Articolo in rivista 2006 F., Santoro; Barone, Vincenzo; T., Gustavsson; R. IMPROTA, R.
Gas-Phase Chemistry of Diphosphate Anions as a Tool To Investigate the Intrinsic Requirements of Phosphate Ester Enzymatic Reactions: The [M1M2HP2O7]- Ions 1.1 Articolo in rivista 2007 F., Pepi; Barone, Vincenzo; P., Cimino; A., Ricci
Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion 1.1 Articolo in rivista 2007 G., Chillemi; G., Mancini; N., Sanna; Barone, Vincenzo; S., DELLA LONGA; M., Benfatto; N. V., Pavel; P., D'Angelo
Gaussian grid: a computational chemistry experiment over a web service-oriented grid 1.1 Articolo in rivista 2007 N., Sanna; T., Castrignano; P., D'ONORIO DE MEO; D., Carrabino; A., Grandi; Morelli, Giovanni; Caruso, Pasquale; Barone, Vincenzo
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations 1.1 Articolo in rivista 2007 F., Santoro; Barone, Vincenzo; R., Improta
Geometries and Properties of Excited states in the Gas Phase and in Solution. Theory and Application of a Time-Dependent DFT Polarizable Continuum Model 1.1 Articolo in rivista 2006 G., Scalmani; M. J., Frisch; B., Mennucci; J., Tomasi; R., Cammi; Barone, Vincenzo
On the role of stereo-electronic effects in tuning the selectivity and rate of DNA alkylation by duocarmycins 1.1 Articolo in rivista 2006 P., Cimino; G., Bifulco; R., Riccio; L., GOMEZ PALOMA; Barone, Vincenzo
Harmonic and anharmonic contributions to parity-violating vibrational frequency difference between enantiomers of chiral molecules 1.1 Articolo in rivista 2005 Barone, Vincenzo; R. G., Viglione
Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals 1.1 Articolo in rivista 2005 Benzi, Caterina; Cossi, Maurizio; Barone, Vincenzo
A parameter-free quantum mechanical approach to the calculation of electron transfer rates for large systems in solution 1.1 Articolo in rivista 2006 R., Improta; Barone, Vincenzo; M. D., Newton
Erratum: "Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution" [J. Chem. Phys. 126, 084509 (2007)] 1.7 Commento, erratum, replica e simili 2007 F., Santoro; R., Improta; A., Lami; Bloino, Julien; Barone, Vincenzo
Unraveling Solvent-Driven Equilibria between α- and 310-Helices through an Integrated Spin Labeling and Computational Approach 1.1 Articolo in rivista 2007 S., Carlotto; P., Cimino; M., Zerbetto; L., Franco; C., Corvaja; M., Crisma; F., Formaggio; C., Toniolo; A., Polimeno; Barone, Vincenzo
A theoretical approach to simulate Alpo-kanemite structures 4.1 Articoli in Atti di convegno 2006 M., D'Amore; Barone, Vincenzo; Talarico, Giovanni; L., Marchese
Exchange functionals with improved long range behaviour and adiabatic correction method without adjustable parameters. 1.1 Articolo in rivista 1998 Adamo, C; Barone, Vincenzo
Intramolecular CH-O interaction between lactam oxygen and N-alkylic protons 1.1 Articolo in rivista 2001 Barone, Vincenzo; Bolognese, A.; Correale, G.; Diurno, M. V.; GOMEZ MONTERREY, I.; Mazzoni, O.
Theoretical study of the addition of hydrogen cyanide to methanimine in the gas phase and in aqueous solution 1.1 Articolo in rivista 2000 Arnoud, R.; Adamo, C.; Cossi, M.; Milet, A.; Valee, Y.; Barone, Vincenzo
Modelling polymerization reaction at aluminum based catalysts: is DFT a reliable computational tool 1.1 Articolo in rivista 2001 Talarico, G.; Barone, Vincenzo; Budzelaar, Petrus Henricus Maria; Adamo, C.
Conformational behavior of macromolecules in solution by the polarizable continuum model in quantum mechanical and molecular mechanical frames. Homopolypeptides of alpha-aminoisobutyric acid as test cases 1.1 Articolo in rivista 2001 Improta, R.; Rega, Nadia; Aleman, C.; Barone, Vincenzo
A theoretical investigation of the ground end excited states of selected Ru and Os polypyridyl molecular dyes 1.1 Articolo in rivista 2002 Guillemoles, J.; Barone, Vincenzo; Joubert, L.; Adamo, C.
Computation of spectroscopic parameters in vacuo al in condensed phases by methods based on the density functional theory 1.1 Articolo in rivista 2002 Barone, Vincenzo; Crescenzi, O.; Improta, R.