Sfoglia per Chimica e Geologia
A PRIORI HYBRIDIZATION WITH THE MAXIMUM LOCALIZATION CRITERION - GENERAL-ASPECTS AND NEW DEVELOPMENTS
1988 Barone, Vincenzo; Delre, G; Barbier, C; Villani, G.
A profile of the oxidation chemistry of 5-hydroxyindole under biomimetic conditions
1988 Napolitano, A.; D'Ischia, M.; Prota, G.
A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: Analysis of H bonding and bulk effects on spectroscopic properties
2006 Brancato, Giuseppe; Rega, N; Barone, Vincenzo
A Robust and Effective Time-Independent Route to the Calculation of Resonance Raman Spectra of Large Molecules in Condensed Phases with the Inclusion of Duschinsky, Herzberg–Teller, Anharmonic, and Environmental Effects
2014 Egidi, Franco; Bloino, Julien; Barone, Vincenzo; Cappelli, Chiara
A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies
2012 Bloino, J.; Barone, Vincenzo
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
2006 R., Improta; Barone, Vincenzo; G., Scalmani; M. J., Frisch
A superior all-natural antioxidant biomaterial from spent coffee grounds for polymer stabilization, cell protection and food lipid preservation
2016 Lucia, Panzella; Pierfrancesco, Cerruti; Veronica, Ambrogi; Sarai, Agustin-Salazar; Gerardino, D’Errico; Cosimo, Carfagna; Luis, Goya; Sonia, Ramos; Martín Maria Angeles, ; Alessandra, Napolitano; D'Ischia, Marco
A superior antioxidant biomaterial from spent coffee grounds: cell protection, food lipid preservation and in vitro digestion
2016 Lucia, Panzella; Luis, Goya; Sonia, Ramos; Martin María Ángeles, ; Ángel, Rufián-HenaresJosé; Silvia, Pastoriza; Sergio, Pérez-Burillo; Alessandra, Napolitano; D'Ischia, Marco
A TD-DFT STUDY OF THE UV SPECTRA OF URACIL IN THE GAS PHASE AND IN WATER SOLUTION
2004 Barone, Vincenzo; R., Improta
A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution
2000 Adamo, C.; Barone, Vincenzo
A theoretical approach to simulate Alpo-kanemite structures
2006 M., D'Amore; Barone, Vincenzo; G., Talarico; L., Marchese
A THEORETICAL CHARACTERIZATION OF THE STRUCTURE FORMATION ENTHALPY, AND FLUCTIONAL BEHAVIOR OF B2H6 AND ALBH6
1989 Barone, Vincenzo; Minichino, C.
A THEORETICAL INVESTIGATION OF POTENTIAL-ENERGY SURFACES GOVERNING THE PHOTOCHEMICAL TAUTOMERIZATION OF 2-PYRIDONE
1994 Barone, Vincenzo; Adamo, C.
A theoretical investigation of the ground end excited states of selected Ru and Os polypyridyl molecular dyes
2002 Guillemoles, J.; Barone, Vincenzo; Joubert, L.; Adamo, C.
A theoretical investigation of valence and Rydberg electronic states of acrolein
2003 Aquilante, F.; Barone, Vincenzo; Roos, B. O.
A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon <100> surface
2006 G., Cantele; F., Trani; D., Ninno; M., Cossi; Barone, Vincenzo
A Theoretical Study of Substituent Effects on the Structure of Isolated and Condensed three-membered Rings. A Comparison between Radicals and Parent Hydrocarbons
1998 R., Arnaud; R., Subra; Barone, Vincenzo
A theoretical study of the competition between ethylene insertion and chain transfer in cationic aluminum systems
2000 Talarico, G.; Budzelaar, P. H. M.; Barone, Vincenzo; Adamo, C.
A THEORETICAL-STUDY OF PROTON-TRANSFER IN [2,2'-BIPYRIDYL]-3,3'-DIOL
1995 Barone, Vincenzo; Adamo, C.
A THEORETICAL-STUDY OF RELAXATION AND RECONSTRUCTION OF THE (111) SURFACE OF DIAMOND
1985 Barone, Vincenzo; Lelj, F; Russo, N; Toscano, M; Illas, F; Rubio, J.
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