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
SARS
Computational Development
Molecular Magnets and Mesoscopic Physics
Molecular Spintronics

News About Our Research:

SARS Coronavirus Research Updates

10-23-2020

Recent research and publications about SARS coronaviruses by our group.

Molecular Mechanisms of SARS Coronavirus Binding to hACE2

10-20-2020

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

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 with dispersion-corrected density functional theory

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