A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

Surfaces are at the frontier of every known solid. They provide versatile supports for
functional nanostructures and mediate essential physicochemical processes. Intimately …

The adsorption of benzene and C60 on graphene and boron nitride is studied using density
functional theory with the van der Waals density functional (vdW-DF). By comparing these …

Quantum dots are known to confine electrons within their structure. Whenever they
periodically aggregate into arrays and cooperative interactions arise, novel quantum …

Creating atomically precise quantum architectures with high digital fidelity and desired
quantum states is an important goal in a new era of quantum technology. The strategy of …

When a molecule interacts chemically with a metal surface, the orbitals of the molecule
hybridise with metal states to form the new eigenstates of the coupled system. Spatial …

We review electronic substrate-mediated interactions (SMIs), which stem from adsorption-
induced perturbations of substrate surface electronic states. We examine the experimental …

We explore the local electronic signatures of molecular adsorption at coordinatively
unsaturated binding sites in the metal–organic framework Mg-MOF-74 using X-ray …

Quantum effects that arise from confinement of electronic states have been extensively
studied for the surface states of noble metals. Utilizing small artificial structures for …

The Shockley surface state on Cu (111) reacts sensitively to the perturbation by molecular
adsorbates on the surface. In the porous structure of a metal-coordinated molecular network …