Articles
Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad, Journal of Chemical Physics (2007)
We present a study on the electronic structure of a biology-inspired molecular triad which shows...
Electronic structure and rebonding in the onion-like As@Ni_12@As_20 cluster, Phsyical Review B (Rapid communication) (2007)
We present the first ab-init study of the geometry, electronic structure, charged states, bonding...
Massively Parallel Simulation of Ferroelectric States and Light Induced Charge Transfer in Molecules, Proceedings of DoD HPCMP User Group Conference ( 2006) (2006)
The development of environmentally friendly, inexpensive, lightweight solar cells would significantly enhance both sea-...
Massively Parallel Simulation of Light Harvesting in an Organic Molecular Triad, Proceedings of DoD HPCMP User Group Conference ( 2005) (2006)
The solar energy is an alternative source of renewable energy. The current inorganic solar cells...
Molecular Polarizabilities from Density Functional Theory : From Small Molecules to Light Harvesting Complexes, Lecture Series in Computer and Computational Sciences (2005)
We review some recent applications of density-functional theory to molecules and systems of molecules where...