One of the most commonly employed methods to study doped helium clusters is the path
integral Monte Carlo (PIMC) approach. In this review we present results of recent …

We present path integral molecular dynamics (PIMD) calculations of an electron transfer
from a heliophobic Cs 2 dimer in its (3 Σ u) state, located on the surface of a He droplet, to a …

Coronene-doped helium clusters have been studied by means of classical and quantum
mechanical (QM) methods using a recently developed He–C 24 H 12 global potential based …

A recent experimental study [Renzler et al., J. Chem. Phys., 2016, 145, 181101] on
superfluid helium nanodroplets reported different reactivities for Cs atoms and Cs2 dimers …

An ab initio study of a long-range electron transfer or “harpoon”-type process from Cs and
Cs2 to C60 in a superfluid helium droplet is presented. The heliophobic Cs or Cs2 species …

A hybrid ab initio path integral molecular dynamics/bosonic path integral Monte Carlo
simulation method has been developed, implemented and tested, which allows for the …

Feynman–Hibbs (FH) effective potentials constitute an appealing approach for
investigations of many-body systems at thermal equilibrium since they allow us to easily …

Clusters formed by the combination of rare gas (RG) atoms of He, Ne, Ar, and Kr on
coronene have been investigated by means of a basin-hopping algorithm and path integral …

A new full-dimension potential energy surface of the three-body He–Rb2 (3Σ u+) complex
and a quantum study of small (4He) N–Rb2 (3Σ u+) clusters, 1≤ N≤ 4, are presented. We …

Computational Modeling: Up-to-Date Approaches and Cutting-Edge Applications from Clusters,
Nanostructures to Bulk Systems. - Abstract - Europe PMC Sign in | Create an account …