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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)
Functionalised MCM-41 mesoporous silica nanoparticles were used as carriers of Gd(III) complexes for the development of nanosized magnetic resonance imaging contrast agents. Three Gd(III) complexes based on the 1,4,7,10-tetraazacyclododecane scaffold (DOTA; monoamide-, DOTA- and DO3A-like complexes) with distinct structural and magnetic properties were(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)
A combined experimental and computational study of the interactions of three sulfonamides--sulfadiazine, sulfamethazine, and sulfachloropyridazine--embedded into the cages of high silica zeolite Y is here proposed. For all host-guest systems, the close vicinity of aromatic rings with zeolite framework was evidenced by multidimensional and multinuclear(More)