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


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

The B3LYP-DD Methodology


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

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


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


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

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