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Smart local orbitals for efficient calculations within density functional the...
The record contains data to support our research findings regarding the development of a novel method for deriving localized basis sets in the projector augmented wave... -
Tight-Binding Electronic Transport Application (TBETA) for graphene nanoribbo...
TBETA provides a simple graphical interface for building structures of two-terminal junctions of graphene nanoribbons (GNRs) at angles 60°, 120° and 180°. The electronic... -
Profiling novel high-conductivity 2D semiconductors
When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited...
