Sfoglia per Rivista
STRUCTURAL AND ENERGETIC CHARACTERISTICS OF ELECTRON-DEFICIENT M2H6 COMPOUNDS FROM A DENSITY-FUNCTIONAL APPROACH
1994 Barone, Vincenzo; Adamo, C; Fliszar, S.
Structural, thermodynamic, and magnetic properties of adducts between TEMPO radical and alcohols in solution: new insights from DFT and discrete-continuum solvent models
2006 P., Cimino; M., Pavone; Barone, Vincenzo
STRUCTURE AND EPR PARAMETERS OF CUC2H2 FROM A DENSITY-FUNCTIONAL APPROACH
1995 Barone, Vincenzo; Fournier, R; Mele, F.
Structure and ESR features of a radiation-induced radical in α-glycine crystals
2008 Barone, Vincenzo; M., Causà
STRUCTURE AND ESR FEATURES OF GLYCINE RADICAL IN ITS ZWITTERIONIC FORM
1995 Barone, Vincenzo; Adamo, C; Grand, A.
Structure and magnetic properties of aza-aromatic triplet states. The case of quinoaxaline
2001 DI MATTEO, A.; DI VALENTIN, M.; Giacometti, G.; Barone, Vincenzo
Study of prototypical Diels-Alder reactions by a hybrid density functional Hartree-Fock approach
1996 Barone, Vincenzo; Amaud, R.
The Cotton-Mouton effect of gaseous N2, CO, CO2, N2O, OCS and CS2: a Density Functional approach to high-order mixed electric and magnetic properties
2001 Cappelli, Chiara; B., Mennucci; J., Tomasi; R., Cammi; A., Rizzo
THE FRAGMENTATION OF C2H6N+ IONS - AN ALTERNATIVE MECHANISM
1987 Barone, Vincenzo; Lelj, F; Grande, P; Russo, N; Toscano, M.
The role of accurate quantum mechanical computations in the assignment of vibrational spectra for unstable free radicals: H2CN and F2CN as test cases
2009 C., Puzzarini; Barone, Vincenzo
THEORETICAL INVESTIGATION OF THE EPR-SPECTRUM OF THE CYCLOPROPYL RADICAL
1993 Barone, Vincenzo; Minichino, C; Faucher, H; Subra, R; Grand, A.
THEORETICAL INVESTIGATION OF THE TORSIONAL POTENTIAL OF 2,2'-BIPYRIMIDINE
1993 Barone, Vincenzo; Cristinziano, P.
THEORETICAL-STUDY OF DIRECT AND WATER-ASSISTED ISOMERIZATION OF FORMALDEHYDE RADICAL-CATION - A COMPARISON BETWEEN DENSITY-FUNCTIONAL AND POST-HARTREE-FOCK APPROACHES
1994 Barone, Vincenzo; Adamo, C.
THEORETICAL-STUDY OF DIRECT AND WATER-ASSISTED ISOMERIZATION OF FORMALDEHYDE RADICAL-CATION - A COMPARISON BETWEEN DENSITY-FUNCTIONAL AND POST-HARTREE-FOCK APPROACHES (VOL 224, PG 432, 1994)
1994 Barone, Vincenzo; Adamo, C.
Through bond and through space effects in the magnetic properties of nitroxide biradicals by an integrated QM/MM approach including solvent effects
1999 Barone, Vincenzo; DI MATTEO, A.; Mele, F.; De, P. R. MOREIRA I.; Illas, F.
Toward a reliable computational support to the spectroscopic characterization of excited state intramolecular proton transfer: [2,2'-bipyridine]-3,3'-diol as a test case
2003 Barone, Vincenzo; Palma, A.; Sanna, N.
Toward reliable adiabatic connection models free from adjustable parameters
1997 Adamo, C; Barone, Vincenzo
Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals
2009 M., Biczysko; P., Panek; Barone, Vincenzo
Towards an effective computational protocol for the study of radiation damage in DNA bases. H addition to thymine as a test case
1999 Jolibois, F.; Grand, A.; Cadet, J.; Adamo, C.; Barone, Vincenzo
Towards Linear Scaling in Continuum Solvent Models: a New Iterative Procedure for Energies and Geometry Optimizations
1998 N., Rega; M., Cossi; Barone, Vincenzo
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