Sfoglia per Autore
Medium effects on the molecular nonlinear optical properties: Theory and applications in the polarizable continuum model
1999-01-01 Cammi, Roberto; Mennucci, B; Tomasi, J.
Recent advances in the description of solvent effects with the polarizable continuum model
1999-01-01 Amovilli, C; Barone, V; Cammi, Roberto; Cances, E; Cossi, M; Mennucci, B; Pomelli, Cs; Tomasi, J.
An attempt to bridge the gap between computation and experiment for nonlinear optical properties: macroscopic susceptibilities in solution
2000-01-01 Cammi, Roberto; Mennucci, B.; Tomasi, J.
Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model
2000-01-01 Cappelli, C; Corni, S; Cammi, Roberto; Mennucci, B; Tomasi, J.
Solvent effects on N-15 NMR shielding of 1,2,4,5-tetrazine and isomeric tetrazoles: Continuous set gauge transformation calculation using the polarizable continuum model
2000-01-01 Manalo, Mn; DE DIOS, Ac; Cammi, Roberto
On the calculation of infrared intensities in solution within the polarizable continuum model
2000-01-01 Cammi, Roberto; Cappelli, C; Corni, S; Tomasi, J.
Ab initio calculation of optical rotation
2000-01-01 Cheeseman, Jr; Frisch, Mj; Devlin, Fj; Stephens, Pj; Cammi, Roberto; Mennucci, B; Tomasi, J.
Fast evaluation of the geometries and properties of excited molecules in solution: a Tamm-Dancoff model with application to the 4-dimethyaminobenzonitrile
2000-01-01 Cammi, Roberto; Mennucci, B.; Tomasi, J.
The Cotton-Mouton effect of gaseous N-2, CO, CO2, N2OOCS and CS2: a density functional approach to high-order mixed electric and magnetic properties
2001-01-01 Cappelli, C; Mennucci, B; Tomasi, J; Cammi, Roberto; Rizzo, A.
Theoretical approach to the calculation of vibrational Raman spectra in solution within the polarizable continuum model
2001-01-01 Corni, S; Cappelli, C; Cammi, Roberto; Tomasi, J.
Synthesis and ab-initio study of thiosemicarbazonic ligands and their Pd(II) chlorocomplexes
2001-01-01 Cammi, Roberto; Carcelli, Mauro; C., Paiola; Pelagatti, Paolo; Pelizzi, Corrado
A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution
2001-01-01 Pomelli, Cs; Tomasi, J; Cammi, Roberto
Vibrational Circular Dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution
2002-01-01 C., Cappelli; S., Corni; B., Mennucci; Cammi, Roberto
Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules
2002-01-01 Mennucci, B; Tomasi, J; Cammi, Roberto; R, Cheesman; J. R, Frisch; M. J, Devlin; F. J, Stephens; P., J.
Molecular properties in solution described with a continuum solvation model
2002-01-01 Tomasi, J; Cammi, Roberto; R, Mennucci; B, Cappelli; C, Corni
Erratum: On the calculation of infrared intensities in solution within the polarizable continuum model (J. Phys. Chem. A. (2000) 104A (9874))
2002-01-01 Cammi, Roberto; Cappelli, Chiara; Corni, Stefano; Tomasi, Jacopo
A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation
2002-01-01 Cammi, Roberto; R, Frediani; L, Mennucci; B, Tomasi; J, Ruud; K, Mikkelsen
Computational modelling of the solvent effects on molecular properties: an overview of the Polarizable Continuum Model (PCM) approach
2003-01-01 Cammi, Roberto; B., Mennucci; J., Tomasi
Molecules in solution
2003-01-01 Tomasi, J; Mennucci, B; Cammi, Roberto
On the calculation of nonlinear optical macroscopic susceptibilities in solution within the polarizable continuum model
2003-01-01 Cammi, Roberto; B., Mennucci; J., Tomasi
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