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.

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Quantum Biochemistry
Computational Development
Molecular Magnets and Mesoscopic Physics
Molecular Spintronics

News About Our Research:

SARS Coronavirus Research Updates


Recent research and publications about SARS coronaviruses by our group.

Molecular Mechanisms of SARS Coronavirus Binding to hACE2


The molecular level mechanisms of infection used by the coronaviruses SARS-CoV-1 and SARS-CoV-2 are being investigated.

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 with dispersion-corrected density functional theory

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