Quantum Chemical Calculations

This technique has the following projects (and possibly other techniques) related to it:

• Computational Studies of Surfaces and Nanostructured Materials
• Electron-phonon coupling in chromophores
• Quantum Chemical Calculations of Photoinduced Chemical Reactions
• Solar Energy Conversion Calculations
• Surface Electron Transfer Processes in Dye-Sensitized Solar Cells

Molecules, Surfaces, and Nanocrystals

A quantum chemical calculation of the electronic properties of a dye-sensitized solar cell.

Quantum chemical calculations, primarily density functional theory (DFT) and time-dependent DFT( TD-DFT) methods, are used to predict structural and electronic properties of molecules and materials. A combination of ground and excited state calculations are used to investigate photophysical and photochemical response, with a particular focus on systems interesting for solar energy conversion.