| 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 | 569 | 1998 |
| 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 | 533* | 1996 |
| Magnesium incorporation into hydroxyapatite D Laurencin, N Almora-Barrios, NH de Leeuw, C Gervais, C Bonhomme, ... Biomaterials 32 (7), 1826-1837, 2011 | 365 | 2011 |
| 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 | 289 | 2007 |
| 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 | 276 | 2010 |
| 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 | 244 | 1998 |
| 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 | 242 | 1997 |
| 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 | 239 | 1999 |
| Bio-inspired CO 2 conversion by iron sulfide catalysts under sustainable conditions NH áde Leeuw Chemical Communications 51 (35), 7501-7504, 2015 | 208 | 2015 |
| 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 | 196 | 2014 |
| 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 | 194 | 2006 |
| 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 | 179 | 2007 |
| 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 | 175 | 1995 |
| Shell-model molecular dynamics calculations of modified silicate glasses A Tilocca, NH de Leeuw, AN Cormack Physical Review B 73 (10), 104209, 2006 | 174 | 2006 |
| CuO Surfaces and CO2 Activation: A Dispersion-Corrected DFT+U Study AK Mishra, A Roldan, NH de Leeuw The Journal of Physical Chemistry C 120 (4), 2198-2214, 2016 | 162 | 2016 |
| 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 | 158 | 2016 |
| 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 | 150 | 2009 |
| 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 | 146 | 2017 |
| 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 | 144 | 2006 |
| 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 | 143 | 2004 |
