67 citations · 285 across the 15 of their papers we have counts for
17 papers
Benchmarking higher-ranking multipoles and polarizability tensors for small molecular systems
Bruno V. von Bruening, Alston J. Misquitta
Molecular properties govern how molecules interact with one another or external fields. Accurate molecular properties are essential for constructing intermolecular interaction mode…
Is the atomic quadrupole moment of a carbon atom in graphene zero?: The case for a rational definition of the properties of atoms in a molecule
Devin M. Mulvey, Kenneth D. Jordan, Alston J. Misquitta
It is generally assumed that the carbon atoms of graphitic samples and their finite analogs have sizable quadrupole moments, with the out-of-plane component ( in tr…
Multi-center decomposition of molecular densities: A numerical perspective
YingXing Cheng, Eric Cancès, Virginie Ehrlacher +2
In this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular density partitioning, focusing on the numerical performance of the recently proposed Li…
Assessment of SAPT and Supermolecular EDAs Approaches for the Development of Separable and Polarizable force fields
Sehr Naseem-Khan, Nohad Gresh, Alston Misquitta +1
What is the best reference quantum chemical approach to decipher the energycomponents of the total interaction energy : Symmetry-Adapted Perturbation Theory(SAPT) or Supermolecular…
First-principles many-body non-additive polarization energies from monomer and dimer calculations only : A case study on water
Rory A. J. Gilmore, Martin T. Dove, Alston J. Misquitta
The many-body polarization energy is the major source of non-additivity in strongly polar systems such as water. This non-additivity is often considerable and must be included, if…
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…
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…
Charge-transfer from Regularized Symmetry-Adapted Perturbation Theory
Alston J. Misquitta
The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretica…
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…
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…
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…