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

Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …

Structural superlubricity is a fascinating tribological phenomenon, in which the lateral
interactions between two incommensurate contacting surfaces are effectively cancelled …

An accurate determination of the electron correlation energy is an essential prerequisite for
describing the structure, stability, and function in a wide variety of systems. Therefore, the …

Water disinfection is conventionally achieved by oxidation or irradiation, which is often
associated with a high carbon footprint and the formation of toxic byproducts. Here, we …

Utilization of gC 3 N 4 as a single photocatalyst material without combination with other
semiconductor remains challenging. Herein, we report a facile green method for …

We present a combined experimental and theoretical quantification of the adsorption
enthalpies of seven organic molecules (acetone, acetonitrile, dichloromethane, ethanol …

The predictive accuracy of Machine Learning (ML) models of molecular properties depends
on the choice of the molecular representation. Inspired by the postulates of quantum …

Recent experiments on noncovalent interactions at the nanoscale have challenged the
basic assumptions of commonly used particle-or fragment-based models for describing van …