67 citations · 285 across the 15 of their papers we have counts for
7 papers · 1 filter
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…
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…
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…
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…
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…