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…
Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields
Mary J. Van Vleet, Alston J. Misquitta, Anthony J. Stone +1
Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones () or Born-Mayer () forms. Despite their wid…
Ab initio atom-atom potentials using CamCASP: Theory and application to multipole models for the pyridine dimer
Alston J. Misquitta, Anthony J. Stone
Creating accurate, analytic atom--atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we a…