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The DEDOM project develops advanced theoretical methods to study the electronic properties of organic molecules on metal surfaces. It aims to improve understanding of charge transfer and optical properties at organic-metal interfaces.
First principles Density-Functional Theory (DFT) methods have been widely applied for computing electronic and optical properties of different systems.
Recently theoretical modeling of metal-organic interfaces received a much attention due to their importance in different nanoscience fields.
However, common (i.e. local and semi-local) approximations to the exchange-correlation (XC) functional of DFT show several shortcomings in describing metal-organic energy-levels alignment and thus charge-tra…
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