M
Matthew D. Segall
Researcher at University of Cambridge
Publications - 48
Citations - 20815
Matthew D. Segall is an academic researcher from University of Cambridge. The author has contributed to research in topics: Imputation (statistics) & ADME. The author has an hindex of 18, co-authored 44 publications receiving 17523 citations.
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Journal ArticleDOI
First principles methods using CASTEP
Stewart J. Clark,Matthew D. Segall,Chris J. Pickard,P. J. Hasnip,Matt Probert,Keith Refson,Mike C. Payne +6 more
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.
Journal ArticleDOI
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
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.
Journal ArticleDOI
Predicting ADME properties in silico: methods and models.
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.
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Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties
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.
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Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
Victor Milman,Keith Refson,Stewart J. Clark,Chris J. Pickard,Jonathan R. Yates,Shang-Peng Gao,P. J. Hasnip,Matt Probert,Alexander Perlov,Matthew D. Segall +9 more
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.