Sfoglia per Rivista
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
TRANSITION-STATE STRUCTURE AND ISOTOPE EFFECTS IN UNIMOLECULAR HYDROGEN ELIMINATION FROM CARBOCATIONS
1983 Barone, Vincenzo; Bianchi, N; Lelj, F.
Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)
2018 Schiavo, Eduardo; Muñoz-García, Ana B.; Barone, Vincenzo; Vittadini, Andrea; Casarin, Maurizio; Forrer, Daniel; Pavone, Michele
Unraveling the role of additional OH-radicals in the H–Abstraction from Dimethyl sulfide using quantum chemical computations
2020 Salta, Zoi; Lupi, Jacopo; Tasinato, Nicola; Barone, Vincenzo; Ventura, Oscar N.
Use of molecular symmetry in the computation of solvation energies and their analytical derivatives by the polarizable continuum model
1999 Scalmani, G.; Barone, Vincenzo
VALIDATION OF SELF-CONSISTENT HYBRID APPROACHES FOR THE STUDY OF TRANSITION-METAL COMPLEXES - NICO AND CUCO AS CASE-STUDIES
1995 Barone, Vincenzo
A variational matrix decomposition applied to full configuration-interaction calculations
1992 Koch, Henrik; Dalgaard, Esper
Vibrational spectra of difluorosilane from a hybrid ab-initio and DFT quartic force field
2005 D., Begue; P., Carbonniere; Barone, Vincenzo; C., Pouchan
Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan
2004 Barone, Vincenzo
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