Theoretical study of {au3(ch3nacoch3) 3}n.{2,4,7-trinitro-9-?uorenone} (n = 1,2) complexes 

Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view 

Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells 

Substituents role in zinc phthalocyanine derivatives used as dye-sensitized solar cells. A theoretical study using Density Functional Theory 

Theoretical study on interactions of fluorinated organomercurials with arene and gold fragments 

Interaction of YD2 and TiO 

Electronic structure and molecular properties of the octacyanorhenate [Re(CN)8]3- and [Re(CN)8]2- complexes 

Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity 

Electronic structure and molecular properties of the heptacyanorhenate [Re(CN)7]3- and [Re(CN)7]4- complexes 

Computational studies of the metal-binding site of the wild-type and the H46R mutant of the copper, zinc superoxide dismutase