| 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 | 682 | 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 | 577* | 1996 |
| Magnesium incorporation into hydroxyapatite D Laurencin, N Almora-Barrios, NH de Leeuw, C Gervais, C Bonhomme, ... Biomaterials 32 (7), 1826-1837, 2011 | 429 | 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 | 365 | 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 | 319 | 2010 |
| 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 | 265 | 1999 |
| 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 | 257 | 1997 |
| 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 | 251 | 1998 |
| Bio-inspired CO 2 conversion by iron sulfide catalysts under sustainable conditions NH áde Leeuw Chemical communications 51 (35), 7501-7504, 2015 | 244 | 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 | 230 | 2014 |
| 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 | 225 | 2016 |
| 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 | 214 | 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 | 207 | 2007 |
| 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 | 196 | 2016 |
| Shell-model molecular dynamics calculations of modified silicate glasses A Tilocca, NH de Leeuw, AN Cormack Physical Review B—Condensed Matter and Materials Physics 73 (10), 104209, 2006 | 193 | 2006 |
| 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 | 182 | 2017 |
| 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 | 176 | 1995 |
| Hybridization of zinc oxide tetrapods for selective gas sensing applications O Lupan, V Postica, J Gröttrup, AK Mishra, NH De Leeuw, JFC Carreira, ... ACS Applied Materials & Interfaces 9 (4), 4084-4099, 2017 | 172 | 2017 |
| A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces NY Dzade, A Roldan, NH De Leeuw Minerals 4 (1), 89-115, 2014 | 165 | 2014 |
| Reduction of carbon dioxide to formate at low overpotential using a superbase ionic liquid N Hollingsworth, SFR Taylor, MT Galante, J Jacquemin, C Longo, KB Holt, ... Angewandte Chemie International Edition 54 (47), 14164-14168, 2015 | 162 | 2015 |
