Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...
We present electronic structure calculations based on a single-parameter plane wave expansion method for molecular nanostructures revealing excellent agreement with density functional theory and predicting metallic bands for chevron molecular dimers.
To investigate energy gap bowing in homogeneously alloyed CdSxSe1−x quantum dots (QDs) and to understand whether it is different from bulk, we perform density functional theory based electronic structure calculations for spherical QDs of different compositions x (0 ≤ x ≤ 1) and of varying sizes (2.2 to 4.6 nm).
Electronic structure calculations employing density functional theory have been used to study the effect of a single water molecule on the CH3O˙ + O2 → CH2O + HO2˙ reaction.