Anthony S. Mitchell

TL;DR: A new way of exploring packing modes and intermolecular interactions in molecular crystals is described, using Hirshfeld surfaces to partition crystal space, using identifiable patterns of interaction between small molecules to rationalize the often complex mix of interactions displayed by large molecules.

TL;DR: In this paper, isosurface rendering of smooth, nonoverlapping molecular surfaces arising from a novel partitioning of crystal space is presented, where surface features characteristic of different types of intermolecular interactions are identified.

TL;DR: Sophe is a sophisticated computer simulation software programme employing a number of innovative technologies including; the Sydney OPera HousE (SOPHE) partition and interpolation schemes, a field segmentation algorithm, the mosaic misorientation linewidth model, parallelization and spectral optimisation, which greatly increase the speed of simulations for most spin systems.

TL;DR: In this paper, a new molecular surface, the promolecule electron density isosurface arising from the superposition of spherical atomic electron density functions, is compared and contrasted with the Hartree-Fock ab initio electron density surface, and the fused-sphere van der Waals (CPK) surface.

TL;DR: In this article, the use of unmodified DZP basis sets is shown to result in substantially smaller basis set superposition error in the estimation of lattice energies, and the analysis also sheds some light on the frequently cited but often poorly understood numerical instabilities that occur in calculations on some molecular crystals with the 6-31G basis set.