MENNUCCI, BENEDETTA Statistiche
MENNUCCI, BENEDETTA
DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE
13C Chemical Shielding Tensors: A Combined Solid-State NMR and DFT Study of the Role of Small-Amplitude Motions
2011-01-01 Carignani, E; Borsacchi, Silvia; Marini, A; Mennucci, Benedetta; Geppi, Marco
A Balanced TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes
2012-01-01 D., Jacquemin; A., Planchat; C., Adamo; Mennucci, Benedetta
A MCSCF study of the SN2 Menshutkin reaction in Aqueous Solution within the Polarizable Continuum Model
1998-01-01 Amovilli, C.; Mennucci, Benedetta; Floris, F. M.
A New Integral Equation Formalism for the Polarizable Continuum Model: Theoretical Background and Applications to Isotropic and Anisotropic Dielectrics,
1997-01-01 E., Cances; Mennucci, Benedetta; Tomasi, Iacopo
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids
2005-01-01 Cappelli, Chiara; Mennucci, Benedetta; R., Cammi; A., Rizzo
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase
2007-01-01 Mennucci, Benedetta; Cappelli, Chiara; Cammi, R; Tomasi, Iacopo
A quantum mechanical strategy to investigate the structure of liquids: the cases of acetonitrile, formamide and their mixture
2008-01-01 Mennucci, Benedetta; C. O., DA SILVA
A Second-Order, Quadratically Convergent Multiconfigurational Self-Consistent Field Polarizable Continuum Model for Equilibrium and Non-Equilibrium Solvation
2002-01-01 R., Cammi; Mennucci, Benedetta; K., Ruud; L., Frediani; K. V., Mikkelsen; Tomasi, Iacopo
A Strategy for the Study of the Interactions between Metal-Dyes and Proteins with QM/MM Approaches: the Case of Iron-Gall Dye
2012-01-01 Jurinovich, Sandro; Degano, Ilaria; Mennucci, Benedetta
A Subsystem TDDFT Approach for Solvent Screening Eects on Excitation Energy Transfer Couplings
2010-01-01 Neugebauer, J; Curutchet, C; MUNOZ LOSA, A; Mennucci, Benedetta
A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra
2014-01-01 Jurinovich, Sandro; Pescitelli, Gennaro; DI BARI, Lorenzo; Mennucci, Benedetta
A Theoretical Model of Solvation in Contin- uum Anisotropic Dielectrics
1995-01-01 Mennucci, Benedetta; M., Cossi; J., Tomasi
A Theoretical Study of Guanine from Gas Phase to Aqueous Solution: Role of Tautomerism and its Implications in Absorption and Emission Spectra
2001-01-01 Mennucci, Benedetta; A., Toniolo; J., Tomasi
A theoretical study of the copper(I)-catalyzed 1,3-dipolar cycloaddition reaction in dabco-based ionic liquids: the anion effect on regioselectivity
2010-01-01 Chiappe, Cinzia; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; Sanzone, A; Marra, A.
A theoretical study of the copper(I)-catalyzed 1,3-dipolar cycloaddition reaction in dabco-based ionic liquids: the anion effect on regioselectivity RID H-2216-2011 RID E-4986-2010
2010-01-01 Chiappe, Cinzia; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; Sanzone, A; Marra, A.
A time-dependent Polarizable Continuum Model: theory and application
2005-01-01 M., Caricato; F., Ingrosso; Mennucci, Benedetta; Tomasi, Iacopo
Ab Initio Calculation of ¹7O-NMR Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen Bond Geometry and Cooperativity
2004-01-01 R., Klein; Mennucci, Benedetta; J., Tomasi
An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence
2016-01-01 Cupellini, Lorenzo; Jurinovich, Sandro; Campetella, Marco; Caprasecca, Stefano; Guido, Ciro Achille; Kelly, Sharon M; Gardiner, Alastair T; Cogdell, Richard; Mennucci, Benedetta
Ab initio study of ionic solutions by a polarizable continuum dielectric model
1998-01-01 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
2000-01-01 Mennucci, Benedetta; Toniolo, A.; Tomasi, Iacopo