67 citations · 285 across the 15 of their papers we have counts for
3 papers · 1 filter
New angles on standard force fields: towards a general approach for treating atomic-level anisotropy
Mary J. Van Vleet, Alston J. Misquitta, J. R. Schmidt
Nearly all standard force fields employ the 'sum-of-spheres' approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in…
X-ray total scattering study of regular and magic-size nanoclusters of cadmium sulphide
Lei Tan, Alston J Misquitta, Andrei Sapelkin +8
Four kinds of magic-size CdS clusters and two different regular CdS quantum dots have been studied by x-ray total scattering technique and pair distribution function method. Result…
ISA-Pol: Distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure
Alston J. Misquitta, Anthony J. Stone
Recently we have developed a robust, basis-space implementation of the iterated stockholder atoms (BS-ISA) approach for defining atoms in a molecule. This approach has been shown t…