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Risultati 1 - 20 di 145 (tempo di esecuzione: 0.023 secondi).
Titolo Data di pubblicazione Autore(i) File
A computational ab initio model for the evaluation of thermodynamic functions for solvent transfer processes 1-gen-1990 R., Bonaccorsi; Floris, FRANCA MARIA; Tomasi, Iacopo
A new definition of cavities for the computation of solvation free energies by the Polarizable Continuum Model 1-gen-1997 Barone, V; Cossi, M; Tomasi, Iacopo
A new formulation opf the PCM solvation method: PCM-QINT 1-gen-1997 POMELLI S., C; Tomasi, Iacopo
A New Integral Equation Formalism for the Polarizable Continuum Model: Theoretical Background and Applications to Isotropic and Anisotropic Dielectrics, 1-gen-1997 E., Cances; Mennucci, Benedetta; Tomasi, Iacopo
A polarizable continuum model for molecules at dffuse interfaces 1-gen-2004 Frediani, L.; Cammi, R.; Corni, S.; Tomasi, Iacopo
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 1-gen-2007 Mennucci, Benedetta; Cappelli, Chiara; Cammi, R; Tomasi, Iacopo
A Second-Order, Quadratically Convergent Multiconfigurational Self-Consistent Field Polarizable Continuum Model for Equilibrium and Non-Equilibrium Solvation 1-gen-2002 R., Cammi; Mennucci, Benedetta; K., Ruud; L., Frediani; K. V., Mikkelsen; Tomasi, Iacopo
A simple solvent model for electron transfer reactions. 1-gen-1994 Cossi, M; Persico, Maurizio; Tomasi, Iacopo
A symmetry adapted tesselation of GEPOL surface: applications to molecular properties in solution 1-gen-2001 Pomelli, CHRISTIAN SILVIO; Tomasi, Iacopo; Cammi, R.
A time-dependent Polarizable Continuum Model: theory and application 1-gen-2005 M., Caricato; F., Ingrosso; Mennucci, Benedetta; Tomasi, Iacopo
Ab initi calculaton of 17O NMR chemical shft for water. The limit of PCM theory and the role of hydrogen-bond geometry and cooperativity 1-gen-2004 Klein, R.; Mennucci, Benedetta; Tomasi, Iacopo
Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent 1-gen-1992 Floris, FRANCA MARIA; Persico, Maurizio; Tani, Alessandro; Tomasi, Iacopo
Ab initio study of ionic solutions by a polarizable continuum dielectric model 1-gen-1998 Cossi, M; Barone, V; Mennucci, Benedetta; Tomasi, Iacopo
Ab initio study of the electronic excited states in 4-(N,N-dimethylamino)benzonitrile with inclusion of solvent effects: the internal charge transfer process 1-gen-2000 Mennucci, Benedetta; Toniolo, A.; Tomasi, Iacopo
Ab initio study of the SN@ reaction CH3Cl+CL- -> Cl- + CH3Cl in supercritical water with the PCM model 1-gen-1997 POMELLI S., C; Tomasi, Iacopo
Alternative paths in the ring opening of oxadiaziridine: the diimide N-oxide versus the oxodiimide rearrangement. 1-gen-1978 Cimiraglia, R; Persico, Maurizio; Tomasi, Iacopo
An ab initio study of the photodissociation of nitrosoalkanes and nitrosamines. 1-gen-1985 Cimiraglia, R; Persico, Maurizio; Tomasi, Iacopo
An ab initio time dependent Hartree-Fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the Polarizable Continuum model 1-gen-1998 Champagne, B; Mennucci, Benedetta; Cossi, M; Cammi, R; Tomasi, Iacopo
An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution 1-gen-2000 Cammi, R.; Mennucci, Benedetta; Tomasi, Iacopo
An evaluation of solvent effects on isomerization mechanisms in diimide and methylenimine. 1-gen-1984 Persico, Maurizio; Tomasi, Iacopo