Sfoglia per Rivista CHEMICAL PHYSICS LETTERS
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
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
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file non ad Accesso aperto
- file sotto embargo
- nessun file disponibile