From the 1 of 4 linked papers with an AI index.
4 papers
Interaction energies of H and CO on transition-metal surfaces computed by a range-separated hybrid van der Waals density functional
Per Hyldgaard
The paper evaluates range‑separated hybrid van der Waals density functionals for predicting interaction energies and dissociation barriers of H₂ (and CO) on transition‑metal surfac…
Wafer-Scale Single-Crystalline Monolayer Graphene
Johanna Huhtasaari, Joyal Jain Palakulam, Awse Salha +11
Producing large-area single-crystalline graphene is key to realizing its full potential in advanced applications, including twistronics. Yet, controlling graphene growth kinetics t…
Nature of frontier quasi-particle states in nitrogen-base systems
Raul Quintero-Monsebaiz, Per Hyldgaard, Elsebeth Schröder
Understanding photophysical properties of DNA is important: It can help us elucidate and probe the impact of charges and free radicals in the cellular environment. For example, a p…
Quasiparticle states of hexagonal BN: A van der Waals density functional study
Raul Quintero-Monsebaiz, Per Hyldgaard
We compute and track the impact of truly nonlocal-correlation effects on the quasi-particle (QP) band-structure of hexagonal boron-nitride (h-BN) systems. To that end, we start wit…