Nanocomposite materials consist of nanometer-sized quantum objects such as atoms,
molecules, voids or nanoparticles embedded in a host material. These quantum objects can …

The fundamental ideas for a nonlocal density functional theory—capable of reliably
capturing van der Waals interactions—were already conceived in the 1990s. In 2004, a …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

We review the screening nature and many-body physics foundation of the van der Waals
density functional (vdW-DF) method [Berland K et al 2015 Rep. Prog. Phys. 78 066501], a …

While density functional theory (DFT) is perhaps the most used electronic structure theory in
chemistry, many of its practical aspects remain poorly understood. For instance, DFT at the …

The nonlocal van der Waals (NL-vdW) functionals [M. Dion, Phys. Rev. Lett. 92, 246401
(2004) PRLTAO 0031-9007 10.1103/PhysRevLett. 92.246401] are being applied more and …

The all-inorganic perovskite barium zirconate, BaZrO3, is a widely used material in a range
of different technological applications. However, fundamental questions surrounding the …

Mechanical stimuli can modify the energy landscape of chemical reactions and enable
reaction pathways, offering a synthetic strategy that complements conventional chemistry …

We introduce a new, general-purpose, range-separated hybrid van der Waals density
functional termed vdW-DF2-ahbr within the nonempirical vdW-DF method [Hyldgaard, et al …

We have re-evaluated the X40× 10 benchmark for halogen bonding using conventional and
explicitly correlated coupled cluster methods. For the aromatic dimers at small separation …