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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 and...
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- and...
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...