Publicacions en col·laboració amb investigadors/es de Università della Basilicata (3)

2007

  1. New investigations of geometric, electronic, and spectroscopic properties of tetrapyrrolic macrocycles by a TD-DFT approach. Carbon, nitrogen, and chalcogen (O, S, Se) peripheral substitution effects on Ni(II) porphyrazinato complexes

    Journal of Chemical Theory and Computation, Vol. 3, Núm. 3, pp. 838-851

2003

  1. A first theoretical study on the origin of the metal-mediated regioselective opening of 2,3-epoxy alcohols

    Journal of Organic Chemistry, Vol. 68, Núm. 10, pp. 3773-3780

  2. Role of methyl substitution on the spectroscopic properties of porphyrazines. A TDDFT study using pure and hybrid functionals on porphyrazine and its octamethyl derivative

    Chemical Physics Letters, Vol. 367, Núm. 3-4, pp. 308-318