60 citations · 98 across the 6 of their papers we have counts for
7 papers
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…
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: Many-body potentials for the pyridine dimer
Alston J. Misquitta, Anthony J. Stone
In Part I of this two-part investigation we described a methodology for the development of robust, analytic, many-body atom-atom potentials for small organic molecules from first p…
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…
Distributed multipoles from a robust basis-space implementation of the iterated stockholder atoms procedure
Alston J. Misquitta, Anthony J. Stone, Farhang Fazeli
The recently developed iterated stockholder atoms (ISA) approach of Lillestolen and Wheatley (Chem. Commun. {\bf 2008}, 5909 (2008)) offers a powerful method for defining atoms in…
Anomalous non-additive dispersion interactions in systems of three one-dimensional wires
Alston J. Misquitta, Ryo Maezono, Neil D. Drummond +2
The non-additive dispersion contribution to the binding energy of three one-dimensional (1D) wires is investigated using wires modelled by (i) chains of hydrogen atoms and (ii) hom…
Dispersion interactions between semiconducting wires
Alston J. Misquitta, James Spencer, Anthony J. Stone +1
The dispersion energy between extended molecular chains (or equivalently infinite wires) with non-zero band gaps is generally assumed to be expressible as a pair-wise sum of atom-a…