Sfoglia per Rivista
A plane wave implementation of the polarizable continuum model
2000 DE ANGELIS, F.; Sgamellotti, A.; Cossi, M.; Rega, N.; Barone, Vincenzo
A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution
2000 Adamo, C.; Barone, Vincenzo
A THEORETICAL INVESTIGATION OF POTENTIAL-ENERGY SURFACES GOVERNING THE PHOTOCHEMICAL TAUTOMERIZATION OF 2-PYRIDONE
1994 Barone, Vincenzo; Adamo, C.
A theoretical study of the competition between ethylene insertion and chain transfer in cationic aluminum systems
2000 Talarico, G.; Budzelaar, P. H. M.; Barone, Vincenzo; Adamo, C.
A THEORETICAL-STUDY OF PROTON-TRANSFER IN [2,2'-BIPYRIDYL]-3,3'-DIOL
1995 Barone, Vincenzo; Adamo, C.
Ab initio study of solvated molecules: A new implementation of the polarizable continuum model
1996 Cossi, M; Barone, Vincenzo; Cammi, R.
Ab-initio Study of Ionic Solutions by a Polarizable Continuum Dielectric Model
1998 M., Cossi; Barone, Vincenzo; B., Mennucci; J., Tomasi
ABINITIO MECHANISTIC STUDIES OF RADICAL REACTIONS - ADDITION OF METHYL RADICAL TO ACETYLENE AND ETHYLENE
1985 Arnaud, R; Barone, Vincenzo; Olivella, S; Sole, A.
Absolute pKa determination for carboxylic acids using density functional theory and polarizable continuum model
2003 Saracino, G. A. A.; Improta, R.; Scalmani, G.; Barone, Vincenzo
Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model
2008 Barone, Vincenzo; P., Cimino
Accurate excitation energies from time-dependent density functional theory: assessing the PBE0 model for organic free radicals
1999 Adamo, C.; Barone, Vincenzo
Accurate static polarizabilities by density functional theory: Assessment of the PBE0 model
1999 Adamo, C.; Cossi, M.; Scalmani, G.; Barone, Vincenzo
Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil
2004 Barone, Vincenzo; G., Festa; A., Grandi; N., Rega; N., Sanna
An integrated approach for the interpretation of emission fluorescence of DMABN-Crown derivatives in polar environments
2008 S., Carlotto; R., Riccò; C., Ferrante; M., Maggini; A., Polimeno; C., Benzi; Barone, Vincenzo
An approximate quantum mechanical study of the N + O -> NO+ + e- associative ionisation
2013 Skouteris, Dimitrios; Lagana, A; Pirani, F.
Atomic displacements due to spin-spin repulsion in conjugated alternant hydrocarbons
2013 Estrada, Ernesto; Benzi, Michele
Basis-set convergence in correlated calculations on Ne, N2, and H2O
1998 Halkier, Asger; Helgaker, Trygve; Jørgensen, Poul; Klopper, Wim; Koch, Henrik; Olsen, Jeppe; Wilson, Angela K.
Calculation of frequency-dependent polarizabilities using coupled-cluster response theory
1994 Kobayashi, Rika; Koch, Henrik; Jrgensen, Poul
Comment on "The importance of high-order correlation effects for the CO-CO interaction potential" - [Chem. Phys. Lett. 314 (1999) 326]
2001 Pedersen, Tb; Fernandez, B; Koch, H
Comparison of conventional and hybrid density functional approaches. Cationic hydrides of first-row transition metals as a case study
1996 Barone, Vincenzo; Adamo, C; Mele, F.
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