CAMMI, Roberto

CAMMI, Roberto  

Dipartimento di Scienze Chimiche, della Vita e della Sostenibilità Ambientale  

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Risultati 1 - 20 di 162 (tempo di esecuzione: 0.016 secondi).
Titolo Data di pubblicazione Autore(i) File
A density functional theory study of structural and NMR properties of SNN thiosemicarbazone ligands and their Pd(II) chlorocomplexes 1-gen-2003 C., Paiola; Cammi, Roberto; Pelagatti, Paolo; Pelizzi, Corrado
A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure 1-gen-2015 Cammi, Roberto
A polarizable continuum model for molecules at diffuse interfaces 1-gen-2004 Frediani, L.; Cammi, Roberto; Corni, S.; Tomasi, J.
A Quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 1-gen-2007 Mennucci, B; Cappelli, C; Cammi, Roberto; J., Tomasi
A reappraisal of hydrogen bonding interaction obtained by combining interaction energy analyses and counterpoise corrections. 1-gen-1989 G., Alagona; C., Ghio; Cammi, Roberto; J., Tomasi
A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation 1-gen-2002 Cammi, Roberto; R, Frediani; L, Mennucci; B, Tomasi; J, Ruud; K, Mikkelsen
A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution 1-gen-2001 Pomelli, Cs; Tomasi, J; Cammi, Roberto
Ab initio calculation of optical rotation 1-gen-2000 Cheeseman, Jr; Frisch, Mj; Devlin, Fj; Stephens, Pj; Cammi, Roberto; Mennucci, B; Tomasi, J.
Ab Initio study of solvated molecules: a new implementation of the Polarizable Continuum Model. 1-gen-1996 M., Cossi; V., Barone; Cammi, Roberto; J., Tomasi
Ab-initio model to predict NMR shielding tensors for solutes in liquid crystals, 1-gen-2003 Mennucci, B; Cammi, Roberto
Absolute stereochemistry and preferred conformations of urate degradation intermediates from computed and experimental circular dichroism spectra 1-gen-2011 Silvio, Pipolo; Percudani, Riccardo; Cammi, Roberto
An ab initio time-dependent Hartree-Fock study of solvent effects on the polarizability and second hyperpolarizability of polacetylene chains within the Polarizable Continuum Model 1-gen-1998 B., Champagne; B., Mennucci; M., Cossi; Cammi, Roberto; J., Tomasi
An attempt to bridge the gap between computation and experiment for nonlinear optical properties: macroscopic susceptibilities in solution 1-gen-2000 Cammi, Roberto; Mennucci, B.; Tomasi, J.
An open quantum system theory for polarizable continuum models 1-gen-2020 Guido, C. A.; Rosa, M.; Cammi, R.; Corni, S.
Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model 1-gen-2018 Cammi, Roberto; Chen, Bo; Rahm, Martin
Analytical derivatives for molecular solutes. I. Hartree-Fock energy first derivatives with respect to external parameters in the polarizable continuum model. 1-gen-1994 Cammi, Roberto; J., Tomasi
Analytical derivatives for molecular solutes. II. Hartree-Fock energy first derivatives with respect to nuclear coordinates. 1-gen-1994 Cammi, Roberto; J., Tomasi
Analytical derivatives for molecular solutes. III. Hartree-Fock static polarizability and hyperpolarizabilities in the polarizable continuum model. 1-gen-1996 Cammi, Roberto; M., Cossi; J., Tomasi
Analytical Derivatives Theory 1-gen-2013 Cammi, Roberto
Analytical expressions of the free energy derivatives for molecules in solution. Application to the geometry optimization. 1-gen-1995 M., Cossi; Cammi, Roberto; J., Tomasi