67 citations · 285 across the 15 of their papers we have counts for
3 papers · 1 filter
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…
Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)
Hong Fang, Martin T. Dove, Leila H. N. Rimmer +1
Pressure and temperature dependence of the negative thermal expansion in Zn(CN) is fully investigated using molecular dynamics simulations with a built potential model. The adv…
High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory
Gareth I. G. Griffiths, Alston J. Misquitta, A. Dominic Fortes +2
A combination of first-principles density functional theory calculations and a search over structures predicts the stability of a proton-transfer modification of ammonia monohydrat…