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Nora H. de Leeuw
Researcher at University of Leeds
Publications - 325
Citations - 10197
Nora H. de Leeuw is an academic researcher from University of Leeds. The author has contributed to research in topics: Density functional theory & Adsorption. The author has an hindex of 49, co-authored 285 publications receiving 8195 citations. Previous affiliations of Nora H. de Leeuw include Royal National Orthopaedic Hospital & Queen Mary University of London.
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Atomistic simulation of dislocations, surfaces and interfaces in MgO
TL;DR: In this paper, the Coulombic potential of a solid with one-dimensional periodicity is calculated at the atomistic level using METADISE, a simulation code for modeling extended defects e.g. linear (dislocations) and planar (surfaces and grain boundaries).
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Magnesium incorporation into hydroxyapatite
Danielle Laurencin,Neyvis Almora-Barrios,Nora H. de Leeuw,Christel Gervais,Christian Bonhomme,Francesco Mauri,Wojciech Chrzanowski,Jonathan C. Knowles,Jonathan C. Knowles,Robert J. Newport,Alan Wong,Zhehong Gan,Mark E. Smith +12 more
TL;DR: The incorporation of Mg in hydroxyapatite (HA) was investigated using multinuclear solid state NMR, X-ray absorption spectroscopy (XAS) and computational modeling, finding that the environment of the anions is disordered in this substituted apatite phase.
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Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces
TL;DR: In this article, atomistic simulation techniques using potentials verified against the structure of ikaite, have been employed to study the molecular physicisorption of water onto the stepped and planar calcite surfaces.
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Modeling the Surface Structure and Stability of α-Quartz
TL;DR: In this paper, the effect of associative and dissociative adsorption of water onto the surface structure of α-quartz was studied, and it was found that associative adaption was energetically favorable on all four surfaces and hydration energies agreed with experiment.
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Vacancy ordering and electronic structure of gamma-Fe2O3 (maghemite): a theoretical investigation
TL;DR: The results show that the configuration with space group P4(1)2( 1)2 is indeed much more stable than the others, and that this stability arises from a favourable electrostatic contribution, as this configuration exhibits the maximum possible homogeneity in the distribution of iron cations and vacancies.