Fullerenes are carbon molecules that form polyhedral cages. Their bond structures are
exactly the planar cubic graphs that have only pentagon and hexagon faces. Strikingly, a …

It is now 100 years since Lennard-Jones published his first paper introducing the now
famous potential that bears his name. It is therefore timely to reflect on the many …

We present first-principles calculations for the fcc noble gas solids Ne, Ar, and Kr applying
the adiabatic connection fluctuation-dissipation theorem (ACFDT) to evaluate the correlation …

We present a comprehensive methodology to enable the addition of van der Waals (vdW)
corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation …

Interatomic potentials (or forcefields) for detailed structures are produced by fitting certain
functions within constraints of investigational data or with planned data from the first …

The field of nanoscience was pioneered in the 1980s with the groundbreaking research on
clusters, which later led to the discovery of fullerenes. Handbook of Nanophysics: Clusters …

In condensed matter systems, strong optical excitations can induce phonon-driven
processes that alter their mechanical properties. We report on a new phenomenon where a …

The equation of state P (V, T) for solid neon is obtained from a quantum theoretical treatment
using two-and three-body forces, and an anharmonic treatment for lattice vibrations and …

The many-body expansion of the interaction potential between atoms and molecules is
analyzed in detail for different types of interactions involving up to seven atoms. Elementary …

Oganesson (Og) is the last entry into the Periodic Table completing the seventh period of
elements and group 18 of the noble gases. Only five atoms of Og have been successfully …