MENNUCCI, BENEDETTA Statistiche

MENNUCCI, BENEDETTA  

DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE  

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Risultati 1 - 20 di 337 (tempo di esecuzione: 0.057 secondi).
Titolo Data di pubblicazione Autore(i) File
13C Chemical Shielding Tensors: A Combined Solid-State NMR and DFT Study of the Role of Small-Amplitude Motions 1-gen-2011 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 1-gen-2012 D., Jacquemin; A., Planchat; C., Adamo; Mennucci, Benedetta
A MCSCF study of the SN2 Menshutkin reaction in Aqueous Solution within the Polarizable Continuum Model 1-gen-1998 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, 1-gen-1997 E., Cances; Mennucci, Benedetta; Tomasi, Iacopo
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 1-gen-2005 Cappelli, Chiara; Mennucci, Benedetta; R., Cammi; A., Rizzo
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 quantum mechanical strategy to investigate the structure of liquids: the cases of acetonitrile, formamide and their mixture 1-gen-2008 Mennucci, Benedetta; C. O., DA SILVA
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 Strategy for the Study of the Interactions between Metal-Dyes and Proteins with QM/MM Approaches: the Case of Iron-Gall Dye 1-gen-2012 Jurinovich, Sandro; Degano, Ilaria; Mennucci, Benedetta
A Subsystem TDDFT Approach for Solvent Screening Eects on Excitation Energy Transfer Couplings 1-gen-2010 Neugebauer, J; Curutchet, C; MUNOZ LOSA, A; Mennucci, Benedetta
A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra 1-gen-2014 Jurinovich, Sandro; Pescitelli, Gennaro; DI BARI, Lorenzo; Mennucci, Benedetta
A Theoretical Model of Solvation in Contin- uum Anisotropic Dielectrics 1-gen-1995 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 1-gen-2001 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 1-gen-2010 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 1-gen-2010 Chiappe, Cinzia; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; Sanzone, A; Marra, A.
A time-dependent Polarizable Continuum Model: theory and application 1-gen-2005 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 1-gen-2004 R., Klein; Mennucci, Benedetta; J., Tomasi
An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence 1-gen-2016 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 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