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.
A systematic electronic structure calculation employing hybrid density functional theory has been carried out to explore the role of all possible vacancy defects in neutral and charged states in the optical properties of LiMgPO4.
Electronic structure calculations on GaInNAs/GaNInAs nanostructures using density functional theory
