Highlights with ‘Charge Transport’

FDE: hole decay in DNA, long-range charge separation

In two recent publications, frozen density embedding has been used to study hole decay in DNA and long-range charge-separation processes. Charges and spins can be constrained in different subsystems with the linear-scaling subsystem DFT approach,...

Singlet Fission Yields in Organic Crystals

The splitting of a singlet excited state in two triplet excited states, singlet fission (SF), could drastically enhance the efficiency of organic photovoltaic (OPV) devices. In practice, however, the SF yield is typically very low....

All-Electric Single-Molecule Motor modeled with ADF

In the November 2010 issue of ACS Nano, Jos Seldenthuis and coworkers at the Delft University of Technology published a design for an all-electric single-molecule motor which has drawn worldwide interest. The rotating moiety of...

Recent advances in Frozen-Density Embedding: State-Selective Excitations, Charge Transfer, Spin Densities

ADF developer Johannes Neugebauer and his co-workers have showcased new methodologies within the Frozen-Density Embedding (FDE) framework. With FDE, much larger systems can be studied than with traditional DFT. Furthermore, as densities can be localized...

BAND calculations explain break-through molecular charge transport experiment

Charge transport through single-molecule junctions is dominated by image charges. This is demonstrated and explained by a combined experimental and theoretical effort from Delft (Quantum Nanoscience and Chemical Engineering departments) and the Leiden Institute of...