Sfoglia per Rivista CHEMICAL PHYSICS LETTERS
Performance of a new hybrid Hartree-Fock / Kohn-Sham model (B98) in predicting vibrational frequencies, polarisabilities and NMR chemical shifts
1999 Bienati, M.; Adamo, C.; Barone, Vincenzo
Performance of ab-initio and DFT PCM methods in calculating vibrational spectra in solution: formaldehyde in acetonitrile as a test case
2005 D., Begue; P., Carbonniere; Barone, Vincenzo; C., Pouchan
Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation
2004 P., Carbonniere; Barone, Vincenzo
Polarizabilities of small annulenes from Cholesky CC2 linear response theory
2004 Cuesta, I. García; Pedersen, T. Bondo; Koch, H.; Sánchez De Merás, A. M. J.
Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S2
2018 Rosi, Marzio; Mancini, Luca; Skouteris, Dimitrios; Ceccarelli, Cecilia; Faginas Lago, Noelia; Podio, Linda; Codella, Claudio; Lefloch, Bertrand; Balucani, Nadia
PROTON-TRANSFER IN MODEL HYDROGEN-BONDED SYSTEMS BY A DENSITY-FUNCTIONAL APPROACH
1994 Barone, Vincenzo; Orlandini, L; Adamo, C.
Quantum mechanical prediction of the magnetic titration curve of a nitroxide 'spin probe'
2001 Improta, R.; Scalmani, G.; Barone, Vincenzo
Quantum mechanical study of the correlation of attack and recoil angles for the Li+HF reaction : stereodirected versus discrete variable representations
2007 Skouteris, Dimitrios; Crocchianti, Stefano; Laganà, Antonio
Quartic coupled cluster force fields for the diazene isomers
1993 Kobayashi, Rika; Bludský, Ota; Koch, Henrik; Jørgensen, Poul
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
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