BARONE, Vincenzo
BARONE, Vincenzo
Classe di Scienze
1,2-Disubstituted Planar Chiral Ferrocene Derivatives from Sulfonamide-Directed ortho-Lithiation: Synthesis, Absolute Configuration, and Chiroptical Properties
2021 Ravutsov, M.; Dobrikov, G. M.; Dangalov, M.; Nikolova, R.; Dimitrov, V.; Mazzeo, G.; Longhi, G.; Abbate, S.; Paoloni, L.; Fuse', M.; Barone, V.
4-Fluoro-Threonine: From Diastereoselective Synthesis to pH-Dependent Conformational Equilibrium in Aqueous Solution
2021 Potenti, S.; Spada, L.; Fuse', M.; Mancini, G.; Gualandi, A.; Leonardi, C.; Cozzi, P. G.; Puzzarini, C.; Barone, V.
: Oxidative chemistry of 2-nitro and 4-nitroestradiol: Dichotomous behavior of radical intermediates and novel potential routes for oxyfunctionalization and B-ring fission of steroidal scaffolds
2005 A., Pezzella; P., Manini; A., Napolitano; O., Crescenzi; Barone, Vincenzo; M., D’Ischia
??? Computational of Spectroscopic Parameters of Biological Molecules
2005 V., Persico; O., Crescenzi; Barone, Vincenzo
[4 pi+2 pi] cycloadditions of N-acyl-thioformamides
1997 Vallee, Y; Chavant, Py; Pinet, S; Pellouxleon, N; Arnaud, R; Barone, Vincenzo
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule
2014 Egidi, Franco; Mireia, Segado; Henrik, Koch; Cappelli, Chiara; Barone, Vincenzo
A combination of a hybrid QM/MM method for large molecules with the continuum solvation method.
1997 Barone, Vincenzo; Cossi, M; Pomelli, C.
A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data
2005 C., Benzi; M., Cossi; Barone, Vincenzo; R., Tarroni; C., Zannoni
A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures
2021 Pinto, S. M. V.; Tasinato, N.; Barone, V.; Zanetti-Polzi, L.; Daidone, I.
A computational journey across nitroxide radicals: From structure to spectroscopic properties and beyond
2021 Barone, V.; Fuse', M.; Pinto, S. M. V.; Tasinato, N.
A COMPUTATIONAL PROTOCOL TO PROBE THE ROLE OF ELECTROSTATIC AND SOLVATION EFFECTS ON THE REDUCTION POTENZIAL OF AZURIN MUTANTS
2004 M. C., Menziani; F., DE RIENZO; M., Sola; E., Langella; Barone, Vincenzo
A computational protocol to probe the role of solvation effects on the reduction potential of azurine mutants
2006 Barone, Vincenzo; F., DE RIENZO; E., Langella; M. C., Menziani; N., Rega; A., Sola
A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations
2008 C., Puzzarini; Barone, Vincenzo
A density functional study of thorium tetrahalides
2000 Gagliardi, L.; Skylaris, C. K.; Willets, A.; Dyke, J. M.; Barone, Vincenzo
A diabatic electronic state system to describe the internal conversion of azulene
2017 Banerjee, Shiladitya; Skouteris, Dimitrios; Barone, Vincenzo
A direct procedure for the evaluation of solvent effects in MC-SCF calculations
1999 Cossi, M.; Barone, Vincenzo; Robb, M.
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution
2008 Brancato, Giuseppe; N., Rega; Barone, Vincenzo
A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface
2005 G., Festa; M., Cossi; Barone, Vincenzo; G., Cantele; D., Ninno; G., Iadonisi
A fully automated implementation of VPT2 infrared intensities
2010 Barone, Vincenzo; Bloino, J.; Guido, C.; Lipparini, F.
A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications
2013 Filippo, Lipparini; Chiara, Cappelli; Barone, Vincenzo