The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an "atom in a molecule," thus localizing electron density to finite atomic domains, which permits the unambiguous eva...

An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l(max) on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole mo...

Rapid evaluation of potentials in particle systems is an important, time-consuming step in many physical simulations. Over the past decade, the development of treecodes, such as the fast multipole method and Barnes–Hut method, has enabled large scale simulations in astrophysics, molecular dynamics, material science, etc. These methods use fixed-degree polynomial approximations of the potential ...

We apply the recently defined multipole vector framework to the frequency-specific first-yearWMAP sky maps, estimating the low-l multipole coefficients from the high-latitude sky by means of a power equalization filter. While most previous analyses of this type have considered only heavily processed (and foreground-contaminated) full-sky maps, the present approach allows for greater control of ...