materials science

During my old times as researcher in the area of computational materials science, my main interest was the application of theoretical and computational methods, in particular those based on the Density Functional Theory (DFT) and its Time Dependent extension (TDDFT) in molecular systems (with special emphasis in biological molecules: DNA). Studying and understanding their structure, optical and electronic properties.

Hybrid Metal-DNA systems:

My interest in this field is the study of the conformations of the metallic nanoclusters interacting with DNA strands. The main applications of this systems are the DNA-sequencing, antimicrobial drugs among others. Our strategy combines QM/MM and DFT methods including van der Waal corrections to find the possible structure and therefore we compare the dichroic spectrum with the available experimental data.

Theoretical Spectroscopy of nanostructures:

My interest in this area is the theoretical and computational study of the optical response and natural and induced optical activity (circular dichroism and magnetic circular dichroism) on molecular systems. Excited states and charge transfer processes in complex biological structures with technological interest as photoelectronic devices (solar cells, bio-nanowires) using Time Dependent Density Functional Theory.

Electronic Circular Dichroism (Experimental and Calculated) of Methyloxirane enantiomers.

Photoabsorption and Magnetic Circular Dichroism (MCD) (Experimental and Calculated) spectra of C60

Experimental and Calculated ECD spectra for methyloxyrane enantiomers.