Matthew D. Segall

TL;DR: The CASTEP program as mentioned in this paper is a computer program for first principles electro-Nic structure calculations, and some of its features and capabilities are described and near-future development plans outlined.

TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.

TL;DR: A comparison of methods based on pattern recognition to identify correlations between molecular descriptors and ADME properties, structural models based on classical molecular mechanics and quantum mechanical techniques for modelling chemical reactions are provided.

TL;DR: The basic concept of the Gaussian Processes technique is described in the context of regression problems and its application to the modeling of several ADME properties: blood-brain barrier, hERG inhibition, and aqueous solubility at pH 7.4.

TL;DR: In this paper, the authors present a collection of analytical tools within one DFT package, CASTEP, for analyzing various spectroscopic features of a given material, including core-level EELS, solid-state NMR, optical properties, IR and Raman spectroscopy.