Our group develops and applies a variety of first-principle (ab-inito) computational methods to elucidate electronic, magnetic and structural properties of systems of multidisciplinary interest. Our studies include:

  • Quantum mechanical processes in biomolecular function and metallo-proteins
  • Microscopic and magnetic properties of mesoscopic single-molecule magnets 
  • Transition metal (e.g. Fe, Mn) based molecular junctions for spintronics 

We have implemented methodologies based on spin density functional theory (SDFT) to predict physical, physico-chemical and bio-chemical properties. Due to their intrinsic magnetic properties, we have special interest in transition metal-containing systems. Accordingly, the investigation of magnetic properties is a main interest of our group.   

Quantum Biochemistry
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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