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.
Follow our research on Twitter:
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.
02-02-2012
Computation of intermolecular interaction energies with dispersion-corrected density functional theory
[ All News ]