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The conductor-like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequencies, and electronic properties in solution for any chemical system that can be studied in vacuo. Particular attention is devoted to large(More)
The spirooxazine/merocyanine couple constitutes a photochromic system that can change from the colorless spirooxazine to the intensely colored merocyanine by thermal or photochemical activation by a reaction that opens the spiro ring of the oxazine. The mechanisms of the ring-opening/closure reactions that interconnect these two isomers have been elucidated(More)
The electron transfer to self-assembled molecular monolayers carrying a ferrocene (Fc) center, grafted on a flat Si(100) surface, is a recent subject of experimental investigation. We report here the density functional theory (DFT) ab initio calculation of Fc-silicon hybrid redox potentials. The systems were modeled with a slab of H-terminated Si(100) 1 x 1(More)
The ordering properties of an anisotropic liquid crystal can be studied by recording 13C NMR spectra at different temperatures for a number of rigid solutes. The traditional difficulty in analyzing 13C data comes from the scarcity of experimental information about the carbon shielding tensors and from their limited transferability among different solutes.(More)
A general formalism for the calculation of cavitation energies in the framework of the scaled particle theory has been implemented in the Polarizable Continuum Model (PCM), contributing to the nonelectrostatic part of the molecular free energy in solution. The solute cavity and the solvent molecules are described as hard spherocylinders, whose radius and(More)