Research

Study of the evolution of specific interactions throughout a process chemical, both in ground and excited states, using local properties and integrated scalar fields in order to understand and predict the structure, the reactivity and molecular recognition.

Contributions to the foundations and applications of Quantum Chemical Topology (QCT)

• Study of the Laplacian topology of electron density, Ehrenfest forces, induced current density, and kinetic energy.

• Study of the density topology in excited states

• Study of the structural change based on the catastrophes of the electronic density and its Laplacian.

• Study of aromaticity with experimental electronic densities.

Contribution to the understanding of the anticancer activity of copper complexes.

• Study of specific interactions, which allow π stacking between DNA bases and copper complexes.

• Determination of the recognition site of copper complexes in DNA models.

• Description of the process of insertion of copper complexes, from the recognition site to the complete intercalation

• Determination of the pharmacophoric site of complex copper complexes.

QSAR studies

• Collaboration in the development of QSAR methodology

• Development of Topological descriptors 

• The previous points have been applied in the analysis of pesticides and copper complexes with antitumor activity.

Conformational analysis

The conformational preferences of different systems have been analyzed in light of quantum chemical topology.

Studies of metal binder interaction and its environmental application

• Design of nucleation site for silver nanoparticles

• Study of the specific interactions between metal ions and molecules of natural origin such as soybean oil, chitosan, cellulose and starch.

• Study of the absorption process of toxic metal ions by materials designed in the research group

Determination of reaction mechanisms

16 reaction mechanisms have been determined in collaboration with different experimental groups