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

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.

[ All News ]