Stacking faulted crystal structures can require correlation coefficients in their modelling

Tensile properties of Si nanowires with faulted stacking layers

(2014) Tensile properties of Si nanowires with faulted stacking layers. Notice: Changes introduced as a result of publishing processes such as copy-editing and formatting may not be reflected in this document. For a definitive version of this work, please refer to the published source: Semiconductor nanowires (NWs) show tremendous applications in micro/nano-electro-mechanical systems. In order ...

Modelling bound ligands in protein crystal structures.

Methods for automated identification and building of protein-bound ligands in electron-density maps are described. An error model of the geometrical features of the molecular structure of a ligand based on a lattice distribution of positional parameters is obtained via simulation and is used for the construction of an approximate likelihood scoring function. This scoring function combined with ...

MODELLING ICE Ic OF DIFFERENT ORIGIN AND STACKING-FAULTED HEX- AGONAL ICE USING NEUTRON POWDER DIFFRACTION DATA

Exact modelling of generalised defect modes in photonic crystal structures

An exact theory for modelling modes of generalised defects in 2D photonic crystals (PCs) with a genuinely infinite cladding is presented. The approach builds on our fictitious source superposition method for simple defects and permits an elegant extension allowing the modelling of arbitrary defects. Numerical results that demonstrate the accuracy and efficiency of the extended method are presen...

Modelling dynamics in protein crystal structures by ensemble refinement

Single-structure models derived from X-ray data do not adequately account for the inherent, functionally important dynamics of protein molecules. We generated ensembles of structures by time-averaged refinement, where local molecular vibrations were sampled by molecular-dynamics (MD) simulation whilst global disorder was partitioned into an underlying overall translation-libration-screw (TLS) m...