Dye-Sensitized Solar Cells (DSSCs) and Dye-Sensitized Photoelectrochemical Cells (DSPECs) have attracted much interest in recent years for solar energy conversion. To fulfil the potential of these devices, their chemical stability and efficiency should be understood...
The effects of dispersion forces on the structure and charge separation (CS) in the P3HT/PCBM dimer were studied using state-of-the-art computational methods in ADF (DFT-D3, TDDFT–CAMYB3LYP). The authors demonstrate the importance to properly account for...
The process of electrical doping, or charge transfer in general terms, was used in the early stages of developing organic electronics when conducting polymers were first discovered. Since then it has been largely unexplored in stark contrast...
On 15 August 2016, two papers were published in Nature Chemistry featuring ADF charge transfer calculations from Grozema & Renaud (TU Delft).
Charge transfer processes are ubiquitous in all areas of chemistry, and as such have been studied routinely by computational chemists. However, these calculations depend on the ill-defined concept of atomic charges. Charges based on Mulliken...