Our group develops and applies a variety of computational approaches to elucidate electronic, magnetic and structural properties of systems of multidisciplinary interest. Our studies include biomolecules, bioinorganic complexes, mesoscopic nano-clusters and magnetic materials. We have implemented several computational methods based on spin density functional theory (SDFT), herein referred to as post-SDFT methodologies. These are used to predict and explain physical, physico-chemical and bio-chemical properties. Due to their intrinsic magnetic properties, we have special interest in transition metal-containing systems. In particular, we study polynuclear iron- or manganese-containig clusters of mesoscopic dimensions which exhibit magnetic properties with potential application in nanotechnology. We are also linking magnetic properties to the biochemical function of some metal-containing proteins and enzymes. Accordingly, the investigation of molecular and bio-molecular magnetism is a main interest of our group.   


Quantum Biochemistry
Carcinogen-DNA Interactions
Molecular Magnets and Mesoscopic Physics
Molecular Spintronics
Computational Development

News About Our Research:

New Building Blocks for Molecular Spintronics

06-12-2014

Spin-dependent conduction properties have been predicted for a new class of molecular clusters.

The B3LYP-DD Methodology

02-02-2012

Computation of intermolecular interaction energies via Kohn-Sham density functional theory

Geometric Structure and 57Fe Mössbauer Parameters of Antiferromagnetic Reaction Intermediate of MMOH

11-21-2011

Prof. Rodriguez uses methods of computational quantum mechanics to investigate the biochemical function and structure of metal containing enzymes.

Spin-Orbit-Coupling Effects in (Bio)inorganic Complexes Studied with New Algorithm

07-28-2009

Our research group has implemented an accurate computational methodology for predicting the effects of spin-orbit coupling.

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