Sfoglia per Rivista
Regioselectivity of Methyl Radical Addition to Fluoroethenes: a Quantum Mechanical Study
1998 R., Arnaud; V., Vetere; Barone, Vincenzo
ROLE OF HARTREE-FOCK EXCHANGE IN DENSITY-FUNCTIONAL THEORY - SOME ASPECTS OF THE CONFORMATIONAL POTENTIAL-ENERGY SURFACE OF GLYCINE IN THE GAS-PHASE
1994 Lelj, F; Adamo, C; Barone, Vincenzo
The second-order approximate coupled cluster singles and doubles model CC2
1995 Christiansen, Ove; Koch, Henrik; Jørgensen, Poul
A second-order doubles correction to excitation energies in the random-phase approximation
1998 Christiansen, Ove; Bak, Keld L.; Koch, Henrik; Sauer, Stephan P. A.
Solvent effects on the conformational behavior of model peptides. A comparison between different continuum models
1996 Adamo, C; Dillet, V; Barone, Vincenzo
Solvent effects on the profile of an SN2 reaction
1998 M., Cossi; C., Adamo; Barone, Vincenzo
Structural and conformational investigation of nemorosone: A combined X-ray and quantum mechanical study
2008 B., Pagano; M., Pavone; A. L., Piccinelli; L., Rastrelli; O., CUESTA RUBIO; C. A., Mattia; Barone, Vincenzo
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.
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