Raman spectroscopy has developed into a leading tool for characterizing organic materials
based on their rotational and vibrational spectral signatures. This article summarises …

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …

We present an accurate machine learning (ML) model for atomistic simulations of carbon,
constructed using the Gaussian approximation potential (GAP) methodology. The potential …

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 …

Using first-principles calculations, we study the electronic properties of few-layer
phosphorene focusing on layer-dependent behavior of band gap, work function band …

I propose a van der Waals density functional (vdW-DF) that improves upon the description of
energetics and geometries of molecules, solids, and adsorption systems over the original …

Strong chemical activity and extreme instability in ambient conditions characterize carbyne,
an infinite sp 1 hybridized carbon chain. As a result, much less has been explored about …

In this Letter, we study the structural and electronic properties of single-layer and bilayer
phosphorene with graphene. We show that both the properties of graphene and …

Is the plasmon description within the nonlocal correlation of the van der Waals density
functional by Dion and coworkers (vdW-DF) robust enough to describe all exchange …

Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite
recent progress, a detailed understanding of water/solid friction in connection with the …