NH de Leeuw
NH de Leeuw
Professor of Computational Chemistry, University of Leeds, UK; Utrecht University, The Netherlands
Verified email at leeds.ac.uk
Title
Cited by
Cited by
Year
Surface structure and morphology of calcium carbonate polymorphs calcite, aragonite, and vaterite: an atomistic approach
NH de Leeuw, SC Parker
The Journal of Physical Chemistry B 102 (16), 2914-2922, 1998
4971998
Atomistic simulation of dislocations, surfaces and interfaces in MgO
GW Watson, ET Kelsey, NH deLeeuw, DJ Harris, SC Parker
Journal of the Chemical Society - Faraday Transactions 92 (3), 433-438, 1996
483*1996
Magnesium incorporation into hydroxyapatite
D Laurencin, N Almora-Barrios, NH de Leeuw, C Gervais, C Bonhomme, ...
Biomaterials 32 (7), 1826-1837, 2011
3082011
Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water
NH De Leeuw, SC Parker
Physical Review B 58 (20), 13901, 1998
2381998
Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces
NH de Leeuw, SC Parker
Journal of the Chemical Society, Faraday Transactions 93 (3), 467-475, 1997
2331997
Symmetry-adapted configurational modelling of fractional site occupancy in solids
R Grau-Crespo, S Hamad, CRA Catlow, NH De Leeuw
Journal of Physics: Condensed Matter 19 (25), 256201, 2007
2232007
Vacancy ordering and electronic structure of γ-Fe2O3 (maghemite): a theoretical investigation
R Grau-Crespo, AY Al-Baitai, I Saadoune, NH De Leeuw
Journal of Physics: Condensed Matter 22 (25), 255401, 2010
2202010
Modeling the surface structure and stability of α-quartz
NH de Leeuw, FM Higgins, SC Parker
The Journal of Physical Chemistry B 103 (8), 1270-1277, 1999
2131999
A computer modelling study of the uptake, structure and distribution of carbonate defects in hydroxy-apatite
S Peroos, Z Du, NH de Leeuw
Biomaterials 27 (9), 2150-2161, 2006
1772006
Atomistic simulation of the effect of dissociative adsorption of water on the surface structure and stability of calcium and magnesium oxide
NH De Leeuw, GW Watson, SC Parker
The Journal of Physical Chemistry 99 (47), 17219-17225, 1995
1721995
Bio-inspired CO 2 conversion by iron sulfide catalysts under sustainable conditions
A Roldan, N Hollingsworth, A Roffey, HU Islam, JBM Goodall, ...
Chemical Communications 51 (35), 7501-7504, 2015
1602015
The structure of bioactive silicate glasses: new insight from molecular dynamics simulations
A Tilocca, AN Cormack, NH de Leeuw
Chemistry of Materials 19 (1), 95-103, 2007
1582007
Shell-model molecular dynamics calculations of modified silicate glasses
A Tilocca, NH de Leeuw, AN Cormack
Physical Review B 73 (10), 104209, 2006
1572006
A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe 3 O 4
D Santos-Carballal, A Roldan, R Grau-Crespo, NH de Leeuw
Physical Chemistry Chemical Physics 16 (39), 21082-21097, 2014
1512014
Density functional theory study of the binding of glycine, proline, and hydroxyproline to the hydroxyapatite (0001) and (0110) surfaces
N Almora-Barrios, KF Austen, NH de Leeuw
Langmuir 25 (9), 5018-5025, 2009
1332009
Computer simulations of the adsorption of citric acid at hydroxyapatite surfaces
MRT Filgueiras, D Mkhonto, NH de Leeuw
Journal of crystal growth 294 (1), 60-68, 2006
1312006
Resisting the onset of hydroxyapatite dissolution through the incorporation of fluoride
NH de Leeuw
The Journal of Physical Chemistry B 108 (6), 1809-1811, 2004
1312004
A computer modelling study of the effect of water on the surface structure and morphology of fluorapatite: introducing a Ca 10 (PO 4) 6 F 2 potential model
D Mkhonto, NH de Leeuw
Journal of Materials Chemistry 12 (9), 2633-2642, 2002
1292002
Synthesis, characterization and DFT studies of zinc-doped copper oxide nanocrystals for gas sensing applications
V Cretu, V Postica, AK Mishra, M Hoppe, I Tiginyanu, YK Mishra, L Chow, ...
Journal of Materials Chemistry A 4 (17), 6527-6539, 2016
1242016
Multifunctional materials: a case study of the effects of metal doping on ZnO tetrapods with bismuth and tin oxides
V Postica, J Gröttrup, R Adelung, O Lupan, AK Mishra, NH de Leeuw, ...
Advanced Functional Materials 27 (6), 1604676, 2017
1232017
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