1.2k citations · 5.4k across the 55 of their papers we have counts for
57 papers
Stress-based structure optimization for a range-separated hybrid van der Waals density functional
Per Hyldgaard, Yunqi Shao, Raul Quintero-Monsebaiz +1
Complex matter, often partly soft and pliable, is the generic form of material systems. We must therefore generally call on density functional theory (DFT) to first predict the ato…
Interaction energies of H and CO on transition-metal surfaces computed by a range-separated hybrid van der Waals density functional
Per Hyldgaard
Dissociative chemisorption (DC) of H on the Cu(111) surface is a prototypical problem for understanding elements of heterogeneous catalysis [Science 326, 832 (2009)]. The chall…
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…
Stability of and conduction in single-walled SiBN nanotubes
Deobrat Singh, Vivekanand Shukla, Nabil Khossossi +2
We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural sta…