Prof Nora de Leeuw - Publications

    2014

    • Di Tommaso, D., Ruiz-Agudo, E., de Leeuw, N. H., Putnis, A., Putnis, C. V. (2014). Modelling the effects of salt solutions on the hydration of calcium ions. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16(17), 7772-7785 doi:10.1039/c3cp54923b. Author URL
    • Haider, S., Roldan, A., de Leeuw, N. H. (2014). Catalytic dissociation of water on the (001), (011), and (111) surfaces of violarite, FeNiS: A DFT-D2 study. JOURNAL OF PHYSICAL CHEMISTRY C 118(4), 1958-1967 doi:10.1021/jp409522q. Author URL
    • Tafreshi, S. S., Roldan, A., Dzade, N. Y., de Leeuw, N. H. (2014). Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study. SURFACE SCIENCE 622, 1-8 doi:10.1016/j.susc.2013.11.013. Author URL

    2013

    • Ainsworth, R. I. (2013). Editor of: Modelling phosphate-based glasses for biomedical applications. [Unpublished]
    • Almora-Barrios, N., Grau-Crespo, R., de Leeuw, N. H. (2013). A Computational Study of Magnesium Incorporation in the Bulk and Surfaces of Hydroxyapatite. LANGMUIR 29(19), 5851-5856 doi:10.1021/la400422d. Author URL
    • Christie, J. K., Ainsworth, R. I., Di Tommaso, D., De Leeuw, N. H. (2013). Nanoscale chains control the solubility of phosphate glasses for biomedical applications. Journal of Physical Chemistry B 117(36), 10652-10657 doi:10.1021/jp4058115.
    • Di Tommaso, D., Ainsworth, R. I., Tang, E., de Leeuw, N. H. (2013). Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials. JOURNAL OF MATERIALS CHEMISTRY B 1(38), 5054-5066 doi:10.1039/c3tb20662a. Author URL
    • Downing, C. A., Ahmady, B., Catlow, C. R. A., de Leeuw, N. H. (2013). The interaction of hydrogen with the {010} surfaces of Mg and Fe olivine as models for interstellar dust grains: a density functional theory study. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES 371(1994), ARTN 20110592 doi:10.1098/rsta.2011.0592. Author URL
    • Dzade, N. Y., Roldan, A., de Leeuw, N. H. (2013). Adsorption of methylamine on mackinawite (FES) surfaces: A density functional theory study. JOURNAL OF CHEMICAL PHYSICS 139(12), ARTN 124708 doi:10.1063/1.4822040. Author URL
    • Haider, S., Di Tommaso, D., de Leeuw, N. H. (2013). Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15(12), 4310-4319 doi:10.1039/c3cp43560a. Author URL
    • Irrera, S., Portalone, G., De Leeuw, N. H. (2013). Chemisorption of uracil on gold surfaces via density functional theory. SURFACE SCIENCE 614, 20-23 doi:10.1016/j.susc.2013.03.006. Author URL
    • Roldan, A., Santos-Carballal, D., de Leeuw, N. H. (2013). A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4. JOURNAL OF CHEMICAL PHYSICS 138(20), ARTN 204712 doi:10.1063/1.4807614. Author URL
    • Wolthers, M., Di Tommaso, D., Du, Z., de Leeuw, N. H. (2013). Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling. CrystEngComm 15(27), 5506-5514-5506-5514 doi:10.1039/C3CE40249E. Publisher URL

    2012

    • Ainsworth, R. I., Tommaso, D. D., Christie, J. K., De Leeuw, N. H. (2012). Polarizable force field development and molecular dynamics study of phosphate-based glasses. Journal of Chemical Physics 137(23) doi:10.1063/1.4770295.
    • Almora-Barrios, N., De Leeuw, N. H. (2012). Molecular Dynamics Simulation of the Early Stages of Nucleation of Hydroxyapatite at a Collagen Template. CRYSTAL GROWTH & DESIGN 12(2), 756-763 doi:10.1021/cg201092s. Author URL
    • Daff, T. D., de Leeuw, N. H. (2012). A density functional theory investigation of the molecular and dissociative adsorption of hydrazine on defective copper surfaces. JOURNAL OF MATERIALS CHEMISTRY 22(43), 23210-23220 doi:10.1039/c2jm34646j. Author URL
    • Di Tommaso, D., Hernandez, S. E. R., Du, Z., de Leeuw, N. H. (2012). Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials. RSC ADVANCES 2(11), 4664-4674 doi:10.1039/c2ra00832g. Author URL
    • Haider, S., Grau-Crespo, R., Devey, A. J., de Leeuw, N. H. (2012). Cation distribution and mixing thermodynamics in Fe/Ni thiospinels. GEOCHIMICA ET COSMOCHIMICA ACTA 88, 275-282 doi:10.1016/j.gca.2012.04.007. Author URL
    • Ruiz-Hernandez, S. E., Grau-Crespo, R., Almora-Barrios, N., Wolthers, M., Ruiz-Salvador, A. R., Fernandez, N., de Leeuw, N. H. (2012). Mg/Ca Partitioning Between Aqueous Solution and Aragonite Mineral: A Molecular Dynamics Study. Chemistry – A European Journal 18, 9828-9833 doi:10.1002/chem.201200966. Author URL
    • Wolthers, M., Di Tommaso, D., Du, Z., de Leeuw, N. H. (2012). Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14(43), 15145-15157 doi:10.1039/c2cp42290e. Author URL

    2011

    • Ainsworth, R. I., Di Tommaso, D., de Leeuw, N. H. (2011). A density functional theory study of structural, mechanical and electronic properties of crystalline phosphorus pentoxide. JOURNAL OF CHEMICAL PHYSICS 135(23), ARTN 234513 doi:10.1063/1.3666017. Author URL
    • Daff, T. D., de Leeuw, N. H. (2011). Ab Initio Molecular Dynamics Simulations of the Cooperative Adsorption of Hydrazine and Water on Copper Surfaces: Implications for Shape Control of Nanoparticles. CHEM MATER 23(11), 2718-2728 doi:10.1021/cm103164w.
    • Grau-Crespo, R., de Leeuw, N. H., Hamad, S., Waghmare, U. V. (2011). Phase separation and surface segregation in ceria-zirconia solid solutions. P ROY SOC A-MATH PHY 467(2131), 1925-1938 doi:10.1098/rspa.2010.0512.
    • Irrera, S., de Leeuw, N. H. (2011). A density functional theory study of the adsorption of uracil on the Au(100) surface. P ROY SOC A-MATH PHY 467(2131), 1959-1969 doi:10.1098/rspa.2010.0657.
    • Irrera, S., De Leeuw, N. H. (2011). Influence of intermolecular forces on the self-assembly of uracil on gold surfaces. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. ( Vol. 241 ). AMER CHEMICAL SOC.
    • Laurencin, D., Almora-Barrios, N., de Leeuw, N. H., Gervais, C., Bonhomme, C., Mauri, F., Chrzanowski, W., Knowles, J. C., Newport, R. J., Wong, A., Gan, Z. H., Smith, M. E. (2011). Magnesium incorporation into hydroxyapatite. BIOMATERIALS 32(7), 1826-1837 doi:10.1016/j.biomaterials.2010.11.017.
    • Streeter, I., de Leeuw, N. H. (2011). A molecular dynamics study of the interprotein interactions in collagen fibrils. SOFT MATTER 7(7), 3373-3382 doi:10.1039/c0sm01192d.
    • Streeter, I., de Leeuw, N. H. (2011). Binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: a density functional theory study. P ROY SOC A-MATH PHY 467(2131), 2084-2101 doi:10.1098/rspa.2010.0559.
    • Wang, Q., Grau-Crespo, R., de Leeuw, N. H. (2011). Mixing Thermodynamics of the Calcite-Structured (Mn,Ca)CO3 Solid Solution: A Computer Simulation Study. JOURNAL OF PHYSICAL CHEMISTRY B 115(47), 13854-13861 doi:10.1021/jp200378q. Author URL

    2010

    • Almora-Barrios, N., de Leeuw, N. H. (2010). A Density Functional Theory Study of the Interaction of Collagen Peptides with Hydroxyapatite Surfaces. LANGMUIR 26(18), 14535-14542 doi:10.1021/la101151e.
    • Almora-Barrios, N., de Leeuw, N. H. (2010). Modelling the interaction of a Hyp-Pro-Gly peptide with hydroxyapatite surfaces in aqueous environment. CRYSTENGCOMM 12(3), 960-967 doi:10.1039/b917179g.
    • Chauke, H. R., Murovhi, P., Ngoepe, P. E., de Leeuw, N. H., Grau-Crespo, R. (2010). Electronic Structure and Redox Properties of the Ti-Doped Zirconia (111) Surface. J PHYS CHEM C 114(36), 15403-15409 doi:10.1021/jp103181q.
    • de Leeuw, N. H. (2010). Computer simulations of structures and properties of the biomaterial hydroxyapatite. J MATER CHEM 20(26), 5376-5389 doi:10.1039/b921400c.
    • de Leeuw, N. H. (2010). DFT calculations and molecular dynamics simulations of the nucleation of hydroxyapatite at a collagen molecule. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 74 pp.A220-A220). PERGAMON-ELSEVIER SCIENCE LTD.
    • de Leeuw, N. H. (2010). The effect of mineral surface geometries on the structure of interfacial water. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 74 pp.A219-A219). PERGAMON-ELSEVIER SCIENCE LTD.
    • de Leeuw, N. H., Catlow, C. R. A., King, H. E., Putnis, A., Muralidharan, K., Deymier, P., Stimpfl, M., Drake, M. J. (2010). Where on Earth has our water come from? CHEM COMMUN 46(47), 8923-8925 doi:10.1039/c0cc02312d.
    • Devey, A., de Leeuw, N. H. (2010). Density functional theory study of the high- and low-temperature phases of cubic iron sulfide. PHYS REV B 82(23), 235112 doi:10.1103/PhysRevB.82.235112.
    • Di Tommaso, D., de Leeuw, N. H. (2010). First Principles Simulations of the Structural and Dynamical Properties of Hydrated Metal Ions Me2+ and Solvated Metal Carbonates (Me = Ca, Mg, and Sr). CRYST GROWTH DES 10(10), 4292-4302 doi:10.1021/cg100055p.
    • Di Tommaso, D., de Leeuw, N. H. (2010). Modelling the nucleation of metal carbonates: The importance of the hydration shell in the monomer formation. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 74 pp.A236-A236). PERGAMON-ELSEVIER SCIENCE LTD.
    • Di Tommaso, D., de Leeuw, N. H. (2010). Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations. PHYS CHEM CHEM PHYS 12(4), 894-901 doi:10.1039/b915329b.
    • Grau-Crespo, R., Al-Baitai, A. Y., Saadoune, I., De Leeuw, N. H. (2010). Vacancy ordering and electronic structure of gamma-Fe2O3 (maghemite): a theoretical investigation. J PHYS-CONDENS MAT 22(25), 255401 doi:10.1088/0953-8984/22/25/255401.
    • King, H. E., Stimpfl, M., Deymier, P., Drake, M. J., Catlow, C. R. A., Putnis, A., de Leeuw, N. H. (2010). Computer simulations of water interactions with low-coordinated forsterite surface sites: Implications for the origin of water in the inner solar system. EARTH PLANET SC LETT 300(1-2), 11-18 doi:10.1016/j.epsl.2010.10.019.
    • Ruiz-Agudo, E., Di Tommaso, D., Putnis, C. V., de Leeuw, N. H., Putnis, A. (2010). Interactions between Organophosphonate-Bearing Solutions and (10(1)over-bar4) Calcite Surfaces: An Atomic Force Microscopy and First-Principles Molecular Dynamics Study. CRYST GROWTH DES 10(7), 3022-3035 doi:10.1021/cg1000864.
    • Ruiz-Agudo, E., Putnis, C. V., Di Tommaso, D., De Leeuw, N. H., Putnis, A. (2010). Effect of phosphonates on calcite-solution reactions. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 74 pp.A891-A891). PERGAMON-ELSEVIER SCIENCE LTD.
    • Ruiz-Hernandez, S. E., Grau-Crespo, R., Ruiz-Salvador, A. R., De Leeuw, N. H. (2010). Thermochemistry of strontium incorporation in aragonite from atomistic simulations. GEOCHIM COSMOCHIM AC 74(4), 1320-1328 doi:10.1016/j.gca.2009.10.049.
    • Streeter, I., de Leeuw, N. H. (2010). Atomistic Modeling of Collagen Proteins in Their Fibrillar Environment. J Phys Chem B 114(41), 13263-13270 doi:10.1021/jp1059984. Author URL
    • Tang, E., Di Tommaso, D., de Leeuw, N. H. (2010). Accuracy of the microsolvation-continuum approach in computing the pK(a) and the free energies of formation of phosphate species in aqueous solution. PHYS CHEM CHEM PHYS 12(41), 13804-13815 doi:10.1039/c0cp00175a.
    • Tang, E., Di Tommaso, D., de Leeuw, N. H. (2010). An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses. ADVANCED ENGINEERING MATERIALS. ( Vol. 12 pp.B331-B338). WILEY-V C H VERLAG GMBH.

    2009

    • Almora-Barrios, N., Austen, K. F., de Leeuw, N. H. (2009). Density Functional Theory Study of the Binding of Glycine, Proline, and Hydroxyproline to the Hydroxyapatite (0001) and (01(1)over-bar0) Surfaces. LANGMUIR 25(9), 5018-5025 doi:10.1021/la803842g.
    • Almora-Barrios, N., de Leeuw, N. H. (2009). Computer simulations of the interaction of bio-molecules with hydroxyapatite surfaces in aqueous environment. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 73 pp.A31-A31). PERGAMON-ELSEVIER SCIENCE LTD.
    • Benny, S., Grau-Crespo, R., de Leeuw, N. H. (2009). A theoretical investigation of alpha-Fe2O3-Cr2O3 solid solutions. PHYS CHEM CHEM PHYS 11(5), 808-815 doi:10.1039/b815907f.
    • Branda, M. M., Castellani, N. J., Grau-Crespo, R., de Leeuw, N. H., Hernandez, N. C., Sanz, J. F., Neyman, K. M., Illas, F. (2009). On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111). J CHEM PHYS 131(9), 094702 doi:10.1063/1.3216102.
    • Daff, T. D., Costa, D., Lisiecki, I., de Leeuw, N. H. (2009). Density Functional Theory Calculations of the Interaction of Hydrazine with Low-Index Copper Surfaces. J PHYS CHEM C 113(35), 15714-15722 doi:10.1021/jp904054n.
    • Daff, T. D., Saadoune, I., Lisiecki, I., de Leeuw, N. H. (2009). Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles. SURF SCI 603(3), 445-454 doi:10.1016/j.susc.2008.11.031.
    • de Leeuw, N. H. (2009). Computer simulations of the interaction of water with complex mineral surfaces and clusters. ABSTR PAP AM CHEM S 237
    • de Leeuw, N. H., Du, Z. M. (2009). Modelling the hydration, dissolution and crystallisation of alpha-quartz. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 73 pp.A276-A276). PERGAMON-ELSEVIER SCIENCE LTD.
    • Devey, A. J., Grau-Crespo, R., de Leeuw, N. H. (2009). DFT plus U study of the iron sulphide mineral greigite (Fe3S4). GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 73 pp.A287-A287). PERGAMON-ELSEVIER SCIENCE LTD.
    • Devey, A. J., Grau-Crespo, R., de Leeuw, N. H. (2009). Electronic and magnetic structure of Fe3S4: GGA+U investigation. PHYS REV B 79(19), 195126 doi:10.1103/PhysRevB.79.195126.
    • Di Tommaso, D., de Leeuw, N. H. (2009). MeHCO3+ and MeCO3 (Me = Ca and Mg) species in aqueous solution: Insights from quantum mechanical calculations. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 73 pp.A294-A294). PERGAMON-ELSEVIER SCIENCE LTD.
    • Di Tommaso, D., de Leeuw, N. H. (2009). Theoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions. GEOCHIM COSMOCHIM AC 73(18), 5394-5405 doi:10.1016/j.gca.2009.06.003.
    • Du, Z. M., Robertson, M., De Leeuw, N. H. (2009). A computational study of the immobilisation of arsenic in groundwater. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 73 pp.A307-A307). PERGAMON-ELSEVIER SCIENCE LTD.
    • Grau-Crespo, R., Hernandez, N. C., Sanz, J. F., de Leeuw, N. H. (2009). PHYS 13-DFT modeling of the interaction of noble metals with ceria and zirconia surfaces. ABSTR PAP AM CHEM S. ( Vol. 237 ). AMER CHEMICAL SOC.
    • Grau-Crespo, R., Hernandez, N. C., Sanz, J. F., de Leeuw, N. H. (2009). Redox properties of gold-substituted zirconia surfaces. J MATER CHEM 19(6), 710-717 doi:10.1039/b812245h.
    • Grau-Crespo, R., Smith, K. C., Fisher, T. S., de Leeuw, N. H., Waghmare, U. V. (2009). Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics. PHYS REV B 80(17), 174117 doi:10.1103/PhysRevB.80.174117.
    • Hernandez, N. C., Grau-Crespo, R., de Leeuw, N. H., Sanz, J. F. (2009). Electronic charge transfer between ceria surfaces and gold adatoms: a GGA plus U investigation. PHYS CHEM CHEM PHYS 11(26), 5246-5252 doi:10.1039/b820373c.
    • King, H. E., Stimpfl, M., De Leeuw, N. H., Putnis, A. (2009). Dissociated water adsorption to stepped forsterite surfaces: Implications for planetary accretion. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 73 pp.A659-A659). PERGAMON-ELSEVIER SCIENCE LTD.
    • Liu, F., de Leeuw, N. H., Zhang, Z. (2009). A Computer Simulation Study of the Effects of Anions on Nickel Carbonate Crystallization Process. CHINESE J INORG CHEM 25(10), 1823-1828
    • Muralidharan, K., Stimpfl, M., de Leeuw, N. H., Deymier, P. A., Runge, K., Drake, M. J. (2009). WATER IN THE INNER SOLAR SYSTEM: INSIGHTS FROM ATOMISTIC AND ELECTRONIC-STRUCTURE CALCULATIONS. METEORITICS & PLANETARY SCIENCE. ( Vol. 44 pp.A136-A136). METEORITICAL SOC.
    • Saadoune, I., de Leeuw, N. H. (2009). A computer simulation study of the accommodation and diffusion of He in uranium- and plutonium-doped zircon (ZrSiO4). GEOCHIM COSMOCHIM AC 73(13), 3880-3893 doi:10.1016/j.gca.2009.03.019.
    • Saadoune, I., Purton, J. A., de Leeuw, N. H. (2009). He incorporation and diffusion pathways in pure and defective zircon ZrSiO4: A density functional theory study. CHEM GEOL 258(3-4), 182-196 doi:10.1016/j.chemgeo.2008.10.015.
    • Tang, E., Di Tommaso, D., de Leeuw, N. H. (2009). Hydrogen transfer and hydration properties of HnPO43-n (n=0-3) in water studied by first principles molecular dynamics simulations. J CHEM PHYS 130(23), 234502 doi:10.1063/1.3143952.
    • Wang, Q., De Leeuw, N. H. (2009). A computer simulation study of the thermodynamics of mixing in the (Ca, Mn)CO3 solid solution. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 73 pp.A1412-A1412). PERGAMON-ELSEVIER SCIENCE LTD.

    2008

    • Devey, A. J., Grau-Crespo, R., de Leeuw, N. H. (2008). Combined density functional theory and interatomic potential study of the bulk and surface structures and properties of the iron sulfide mackinawite (FeS). J PHYS CHEM C 112(29), 10960-10967 doi:10.1021/jp8001959.
    • Di Tommaso, D., de Leeuw, N. H. (2008). The onset of calcium carbonate nucleation: A density functional theory molecular dynamics and hybrid microsolvation/continumn study. J PHYS CHEM B 112(23), 6965-6975 doi:10.1021/jp801070b.
    • Mkhonto, D., de Leeuw, N. H. (2008). The effect of surface silanol groups on the deposition of apatite onto silica surfaces: a computer simulation study. J MATER SCI-MATER M 19(1), 203-216 doi:10.1007/s10856-007-3067-9.
    • Muralidharan, K., Deymier, P., Stimpfl, M., de Leeuw, N. H., Drake, M. J. (2008). Origin of water in the inner Solar System: A kinetic Monte Carlo study of water adsorption on forsterite. ICARUS 198(2), 400-407 doi:10.1016/j.icarus.2008.07.017.
    • Rabone, J., Carter, A., Hurford, A., de Leeuw, N. H. (2008). Modelling the formation of fission tracks in apatite minerals using molecular dynamics simulations. PHYS CHEM MINER 35(10), 583-596 doi:10.1007/s00269-008-0250-6.
    • Wang, Q., de Leeuw, N. H. (2008). A computer-modelling study of CdCO3-CaCO3 solid solutions. MINERALOGICAL MAGAZINE. ( Vol. 72 pp.525-529). MINERALOGICAL SOC.
    • Wilson, E. L., Grau-Crespo, R., Pang, C. L., Cabailh, G., Chen, Q., Purton, J. A., Catlow, C. R. A., Brown, W. A., de Leeuw, N. H., Thornton, G. (2008). Redox behavior of the model catalyst Pd/CeO2-x/Pt(111). The Journal of Physical Chemistry C 112, 10918-10922 doi:10.1021/jp8004103.

    2007

    • De Leeuw, N. H. (2007). Computer modelling of organic/biomineral interfaces. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 71 pp.A214-A214). PERGAMON-ELSEVIER SCIENCE LTD.
    • De Leeuw, N. H., Bowe, J. R., Rabone, J. A. L. (2007). A computational investigation of stoichiometric and calcium-deficient oxy- and hydroxy-apatites. Faraday Discussions 134, 195-214 doi:10.1039/b602012g.
    • de Leeuw, N. H., Rabone, J. A. L. (2007). Molecular dynamics simulations of the interaction of citric acid with the hydroxyapatite (0001) and (01(1)over-bar0) surfaces in an aqueous environment. CRYSTENGCOMM 9(12), 1178-1186 doi:10.1039/b710974a.
    • Grau-Crespo, R., Catlow, C. R. A., de Leeuw, N. H. (2007). A computer modeling study of redox processes on the FeSbO4 (100) surface. Journal of Catalysis 248(1), 77-88 doi:10.1016/j.jcat.2007.02.015.
    • Grau-Crespo, R., Hamad, S., Catlow, C. R. A., de Leeuw, N. H. (2007). Symmetry-adapted configurational modelling of fractional site occupancy in solids. JOURNAL OF PHYSICS-CONDENSED MATTER 19(25), 256201 doi:10.1088/0953-8984/19/25/256201.
    • Grau-Crespo, R., Hernandez, N. C., Sanz, J. F., de Leeuw, N. H. (2007). Theoretical investigation of the deposition of Cu, Ag, and Au atoms on the ZrO2(111) surface. J PHYS CHEM C 111(28), 10448-10454 doi:10.1021/jp0704057.
    • Muralidharan, K., Deymier, P. A., Stimpfl, M., Drake, M. J., de Leeuw, N. H. (2007). Adsorption of water gas on to grains in the accretion disk as a source of inner solar system water: Direct evidence from Monte Carlo simulation. METEORITICS & PLANETARY SCIENCE. ( Vol. 42 pp.A113-A113). METEORITICAL SOC.
    • Rabone, J. A. L., De Leeuw, N. H. (2007). Molecular dynamics simulations of fission track annealing in apatite. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 71 pp.A816-A816). PERGAMON-ELSEVIER SCIENCE LTD.
    • Rabone, J. A. L., de Leeuw, N. H. (2007). Potential routes to carbon inclusion in apatite minerals: a DFT study. PHYS CHEM MINER 34(7), 495-506 doi:10.1007/s00269-007-0165-7.
    • Saadoune, I., De Leeuw, N. H. (2007). U4+ and Pu4+ incorporation in zircon and their effect upon helium diffusion in the host lattice. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 71 pp.A864-A864). PERGAMON-ELSEVIER SCIENCE LTD.
    • Tilocca, A., Cormack, A. N., de Leeuw, N. H. (2007). The formation of nanoscale structures in soluble phosphosilicate glasses for biomedical applications: MD simulations. Faraday Discussions 136, 45- doi:10.1039/b617540f.
    • Tilocca, A., Cormack, A. N., de Leeuw, N. H. (2007). The structure of bioactive silicate glasses: New insight from molecular dynamics simulations. Chemistry of Materials 19(1), 95- doi:10.1021/cm061631g.

    2006

    • Bowker, M., Stone, P., Smith, R., Fourre, E., Ishii, M., de Leeuw, N. H. (2006). The surface structure of BaO on Pt(111): (2x2)-reconstructed BaO(111). SURF SCI 600(10), 1973-1981 doi:10.1016/j.susc.2006.02.041.
    • Cooper, T. G., de Leeuw, N. H. (2006). A computer modelling study of the incorporation of K+, Ca2+ and Mg2+ impurities in two Na2SO4 polymorphs: Introducing a Na2SO4 potential model. JOURNAL OF CRYSTAL GROWTH. ( Vol. 294 pp.137-149). ELSEVIER SCIENCE BV.
    • de Leeuw, N. H. (2006). CIOCCO Proceedings - New Advances in Crystal Growth and Nucleation - 27 August-3 September 2005 - Barga, Nr.Lucca, Italy - Preface. J CRYST GROWTH 294(1), 1-1 doi:10.1016/j.jcrysgro.2006.05.023.
    • de Leeuw, N. H., StiMpfl, M., Catlow, C. R. A., Drake, M. J., Deymier, P. A., Walker, A. W. (2006). Can the water pressure in the accretion disk sustain water adsorption on olivine? METEORITICS & PLANETARY SCIENCE. ( Vol. 41 pp.A45-A45). METEORITICAL SOC.
    • Du, Z. M., De Leeuw, N. H. (2006). Molecular dynamics simulations of hydration, dissolution and nucleation processes at the alpha-quartz (0001) surface in liquid water. Dalton Transactions (22), 2623-2634 doi:10.1039/b516258k.
    • Du, Z., Alexandrov, V. N., Alfredsson, M., Artacho, E., Austen, K. F., Bennett, N. D., Blanchard, M., Brodholt, J. P., Bruin, R. P., Catlow, C. R. A., Chapman, C., Cooke, D. J., Cooper, T. G., Dove, M. T., Emmerich, W., Hasan, S. M., Kerisit, S., de Leeuw, N. H., Lewis, G. J., Marmier, A., Parker, S. C., Price, G. D., Smith, W., Todorov, I. T., Tyer, R. P., van Dam, K. K., Walker, A. M., White, T. O. H., Wright, K. (2006). A virtual research organization enabled by eMinerals minigrid: an integrated study of the transport and immobilization of arsenic species in the environment. Proceedings of the UK e-Science All Hands Meeting 2006. ( pp.481-488). NATL E-SCIENCE CENTRE.
    • Filgueiras, M. R. T., Mkhonto, D., de Leeuw, N. H. (2006). Computer simulations of the adsorption of citric acid at hydroxyapatite surfaces. JOURNAL OF CRYSTAL GROWTH. ( Vol. 294 pp.60-68). ELSEVIER SCIENCE BV.
    • Grau-Crespo, R., Cora, F., Sokol, A. A., deLeeuw, N. H., Catlow, C. R. A. (2006). Electronic structure and magnetic coupling in FeSbO4: A DFT study using hybrid functionals and GGA+U methods. Physical Review B 73, 035116- doi:10.1103/PhysRevB.73.035116.
    • Grau-Crespo, R., Moreira, I. P. R., Illas, F., deLeeuw, N. H., Catlow, C. R. A. (2006). The effect of cation coordination on the properties of oxygen vacancies in FeSbO4. Journal of Materials Chemistry 16, 1943-1949 doi:10.1039/b518219k.
    • Mkhonto, D., Ngoepe, P. E., Cooper, T. G., de Leeuw, N. H. (2006). A computer modelling study of the interaction of organic adsorbates with fluorapatite surfaces. PHYS CHEM MINER 33(5), 314-331 doi:10.1007/s00269-006-0080-3.
    • Peroos, S., Du, Z. M., De Leeuw, N. H. (2006). A computer modelling study of the uptake, structure and distribution of carbonate defects in hydroxy-apatite. Biomaterials 27(9), 2150-2161 doi:10.1016/j.biomaterials.2005.09.025.
    • Rabone, J. A. L., De Leeuw, N. H. (2006). Interatomic potential models for natural apatite crystals: Incorporating strontium and the lanthanides. Journal of Computational Chemistry 27(2), 253-266
    • Stimpfl, M., Drake, M. J., de Leeuw, N. H., Deymier, P., Walker, A. M. (2006). Effect of composition on adsorption of water on perfect olivine surfaces. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 70 pp.A615-A615). PERGAMON-ELSEVIER SCIENCE LTD.
    • Stimpfl, M., Walker, A. M., Drake, M. J., de Leeuw, N. H., Deymier, P. (2006). An angstrom-sized window on the origin of water in the inner solar system: Atomistic simulation of adsorption of water on olivine. JOURNAL OF CRYSTAL GROWTH. ( Vol. 294 pp.83-95). ELSEVIER SCIENCE BV.
    • Tilocca, A., de Leeuw, N. H. (2006). Ab initio molecular dynamics study of 45S5 bioactive silicate glass. The Journal of Physical Chemistry B 110, 25810- doi:10.1021/jp065146k.
    • Tilocca, A., de Leeuw, N. H. (2006). Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car-Parrinello molecular dynamics. Journal of Materials Chemistry 16, 1950-1955 doi:10.1039/b517362k.
    • Tilocca, A., de Leeuw, N. H. (2006). Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car-Parrinello molecular dynamics. J MATER CHEM 16(20), 1950-1955 doi:10.1039/b6517362k.
    • Tilocca, A., de Leeuw, N. H., Cormack, A. N. (2006). Shell-model molecular dynamics calculations of modified silicate glasses. Physical Review B 73, 104209- doi:10.1103/PhysRevB.73.104209. Author URL

    2005

    • de Leeuw, N. H., Dove, A. T. (2005). eMinerals: an e-science project for modelling the environment from the molecular level. MOL SIMULAT 31(5), 295-295 doi:10.1080/089270205000066122.
    • De Leeuw, N. H., Du, Z. (2005). The effect of the sizes of alkali cations on structural variations in layered silicate materials. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 69 pp.A510-A510). PERGAMON-ELSEVIER SCIENCE LTD.
    • De Leeuw, N. H., Mkhonto, D. (2005). The effect of the nature of silica substrate surfaces on the adhesion of apatite thin films. Journal of Materials Chemistry 15(32), 3272-3277
    • Dove, M. T., de Leeuw, N. H. (2005). Grid computing and molecular simulations: the vision of the eMinerals project. MOL SIMULAT 31(5), 297-301 doi:10.1080/089270205000065801.
    • Du, Z. M., de Leeuw, N. H. (2005). The size effect of alkali ions on structural variations in layered silicate materials. J MATER CHEM 15(38), 4167-4178 doi:10.1039/b504709a.
    • Du, Z., De Leeuw, N. H. (2005). Hydration and dissolution of nano-particulate silicate surfaces. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 69 pp.A489-A489). PERGAMON-ELSEVIER SCIENCE LTD.
    • Du, Z., de Leeuw, N. H., Grau-Crespo, R., Wilson, P. B., Brodholt, J. P., Calleja, M., Dove, M. T. (2005). A computational study of the the structures and stabilities effect of Li-K solid solutions on of layered silicate materials - an application of the use of Condor pools in molecular simulation. MOL SIMULAT 31(5), 339-347 doi:10.1080/08927020500067013.
    • Ngoepe, P. E., Ntoahae, P. S., Mangwejane, S. S., Sithole, H. M., Parker, S. C., Wright, K. V., de Leeuw, N. H. (2005). Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide. S AFR J SCI 101(9-10), 480-483

    2004

    • Cooper, T. G., de Leeuw, N. H. (2004). A computer modeling study of the competitive adsorption of water and organic surfactants at surfaces of the mineral scheelite. Langmuir 20(11), 3984-3994
    • Cooper, T. G., de Leeuw, N. H. (2004). A computer modelling study of the sorption of organic molecules to planar and stepped {111} surfaces of calcium fluoride. J MATER CHEM 14, 1927-1935
    • Cooper, T. G., de Leeuw, N. H. (2004). A computer simulation study of sorption of model flotation reagents to planar and stepped {111} surfaces of calcium fluoride. J MATER CHEM 14(13), 1927-1935 doi:10.1039/b402088j.
    • de Leeuw, N. H. (2004). A computer modelling study of the uptake and segregation of fluoride ions at the hydrated hydroxyapatite (0001) surface: introducing Ca-10(PO4)(6)(OH)(2) potential model. PHYS CHEM CHEM PHYS 6(8), 1860-1866 doi:10.1039/b313242k.
    • de Leeuw, N. H. (2004). Computer modelling of apatite/water and apatite/quartz interfaces. GEOCHIM COSMOCHIM ACTA 68(11), A125-
    • de Leeuw, N. H. (2004). Resisting the onset of hydroxyapatite dissolution through the incorporation of fluoride. J PHYS CHEM B 108(6), 1809-1811
    • de Leeuw, N. H., Cooper, T. G. (2004). A computer modeling study of the inhibiting effect of organic adsorbates on calcite crystal growth. Crystal Growth and Design 4(1), 123-133
    • de Leeuw, N. H., Nelson, C. J., Catlow, C. R. A., Sautet, P., Dong, W. (2004). Density Functional Theory calculations of the adsorption of chlorine at perfect and defective silver (111) surfaces. PHYS REV B 69(4), 045419-
    • de Leeuw, N. H., Nelson, C. J., Catlow, C. R. A., Sautet, P., Dong, W. (2004). Density-functional theory calculations of the adsorption of Cl at perfect and defective Ag(111) surfaces. Physical Review B 69(4), 045419-045419
    • Du, Z., de Leeuw, N. H. (2004). A combined density functional theory and interatomic potential-based simulation study of the hydration of nano-particulate silicate surfaces. SURF SCI 554(2-3), 193-210
    • Grau-Crespo, R., de Leeuw, N. H., Catlow, C. R. A. (2004). Distribution of cations in FeSbO4: A computer modeling study. Chemistry of Materials 16(10), 1954-1960 Publisher URL
    • Grau-Crespo, R., de Leeuw, N. H., Catlow, C. R. A. (2004). The distribution of cations in FeSbO4: A DFT study. CHEM MATER 16, 1954-1960
    • Wilson, P., Calleja, M., Brodholt, J., Dove, M., Alfredsson, M., Du, Z., de Leeuw, N. H., Marmier, A., Tyer, R. (2004). A Grid approach to environmental molecular simulations: deployment and use of condor pools within the eMinerals mini grid. in Case Studies on Grid Applications. Global Grid Forum 10

    2003

    • Cooper, T. G., De Leeuw, N. H. (2003). A combined ab initio and atomistic simulation study of the surface and interfacial structures and energies of hydrated scheelite: introducing a CaWO4 potential model. Surface Science 531(2), 159-176
    • De Leeuw, N. H., Cooper, T. G. (2003). A computational study of the surface structure and reactivity of calcium fluoride. Journal of Materials Chemistry 13(1), 93-101
    • de Leeuw, N. H., Cooper, T. G. (2003). The layering effect of water on the structure of scheelite. PHYS CHEM CHEM PHYS 5(3), 433-436 doi:10.1039/b210461j.
    • De Leeuw, N. H., Cooper, T. G., Nelson, C. J., Mkhonto, D., Ngoepe, P. E. (2003). Computer simulation of surfaces of metals and metal-oxide materials. COMPUTATIONAL MATERIALS SCIENCE. ( Vol. 187 pp.218-244). I O S PRESS.
    • De Leeuw, N. H., Du, Z. M., Li, J., Yip, S., Zhu, T. (2003). Computer modeling study of the effect of hydration on the stability of a silica nanotube. Nano Letters 3(10), 1347-1352 doi:10.1021/nl034480e.
    • de Leeuw, N. H., Mkhonto, D. (2003). Computer simulation study of the effect of surface pre-relaxation on the adhesion of apatite thin films to the (0001) surface of alpha-quartz. CHEM MATER 15(8), 1567-1574 doi:10.1021/cm021359k.
    • de Leeuw, N. H., Mkhonto, D., Catlow, C. R. A. (2003). A computer modeling study of the adhesion of apatite thin films on silicate surfaces. The Journal of Physical Chemistry B 107(1), 1-3
    • de Leeuw, N. H., Nelson, C. J. (2003). A computer modeling study of perfect and defective silver (111) surfaces. J PHYS CHEM B 107(15), 3528-3534 doi:10.1021/jp027001t.
    • Grau-Crespo, R., de Leeuw, N. H., Catlow, C. R. A. (2003). Cation distribution and magnetic ordering in FeSbO4. Journal of Materials Chemistry 13(12), 2848-2850
    • Zhu, T., Li, J., Yip, S., Bartlett, R. J., Trickey, S. B., De Leeuw, N. H. (2003). Deformation and fracture of a SiO2 nanorod. MOLECULAR SIMULATION. ( Vol. 29 pp.671-676). TAYLOR & FRANCIS LTD.

    2002

    • Cooper, T. G., De Leeuw, N. H. (2002). Adsorption of methanoic acid onto the low-index surfaces of calcite and aragonite. MOLECULAR SIMULATION. ( Vol. 28 pp.539-556). TAYLOR & FRANCIS LTD.
    • Cooper, T. G., de Leeuw, N. H. (2002). Co-adsorption of surfactants and water at inorganic solid surfaces. CHEM COMMUN (14), 1502-1503 doi:10.1039/b204110c.
    • de Leeuw, N. H. (2002). Density functional theory calculations of local ordering of hydroxy groups and fluoride ions in hydroxyapatite. PHYS CHEM CHEM PHYS 4(15), 3865-3871 doi:10.1039/b203114k.
    • de Leeuw, N. H. (2002). Density functional theory calculations of solid solutions of fluor- and chlorapatites. CHEM MATER 14(1), 435-441 doi:10.1021/cm011221m.
    • De Leeuw, N. H. (2002). Molecular dynamics simulations of the growth inhibiting effect of Fe2+, Mg2+, Cd2+, and Sr2+ on calcite crystal growth. The Journal of Physical Chemistry B 106(20), 5241-5249
    • De Leeuw, N. H. (2002). Surface structures, stabilities, and growth of magnesian calcites: A computational investigation from the perspective of dolomite formation. AM MINERAL 87(5-6), 679-689
    • de Leeuw, N. H., Harding, J. H., Parker, S. C. (2002). Molecular dynamics simulations of the incorporation of Mg2+, Cd2+ and Sr2+ at calcite growth steps: Introduction of a SrCO3 potential model. Molecular Simulation 28, 573-573
    • De Leeuw, N. H., Heyes, D. M., Harding, J. H. (2002). Calcite and related materials: Growth and dissolution. MOL SIMULAT 28(6-7), 473-474 doi:10.1080/08927020290030080.
    • Higgins, F. M., de Leeuw, N. H., Parker, S. C. (2002). Modelling the effect of water on cation exchange in zeolite A. J MATER CHEM 12(1), 124-131
    • Mkhonto, D., de Leeuw, N. H. (2002). A computer modelling study of the effect of water on the surface structure and morphology of fluorapatite: introducing a Ca-10(PO4)(6)F-2 potential model. J MATER CHEM 12(9), 2633-2642 doi:10.1039/b204111a.

    2001

    • De Leeuw, N. H. (2001). Density functional theory calculations of hydrogen-containing defects in forsterite, periclase, and alpha-quartz. The Journal of Physical Chemistry B 105(40), 9747-9754
    • De Leeuw, N. H. (2001). Local ordering of hydroxy groups in hydroxyapatite. Chemical Communications 17, 1646-1647
    • De Leeuw, N. H., Parker, S. C. (2001). Density functional theory calculations of proton-containing defects in forsterite. RADIATION EFFECTS AND DEFECTS IN SOLIDS. ( Vol. 154 pp.255-259). TAYLOR & FRANCIS LTD.
    • de Leeuw, N. H., Parker, S. C. (2001). Surface-water interactions in the dolomite problem. PHYS CHEM CHEM PHYS 3(15), 3217-3221
    • de Leeuw, N. H., Purton, J. A. (2001). Density-functional theory calculations of the interaction of protons and water with low-coordinated surface sites of calcium oxide. PHYS REV B 6319(19), art. no.-195417
    • Parker, S. C., de Leeuw, N. H., Bourova, E., Cooke, D. J. (2001). Application of lattice dynamics and molecular dynamics techniques to minerals and their surfaces. REV MINERAL GEOCHEM 42, 63-82

    2000

    • de Leeuw, N. H., Parker, S. C. (2000). Atomistic simulation of mineral surfaces. MOLECULAR SIMULATION. ( Vol. 24 pp.71-+). GORDON BREACH SCI PUBL LTD.
    • de Leeuw, N. H., Parker, S. C. (2000). Modeling absorption and segregation of magnesium and cadmium ions to calcite surfaces: Introducing MgCO3 and CdCO3 potential models. J CHEM PHYS 112(9), 4326-4333
    • de Leeuw, N. H., Parker, S. C., Catlow, C. R. A., Price, G. D. (2000). Modelling the effect of water on the surface structure and stability of forsterite. PHYS CHEM MINER 27(5), 332-341
    • de Leeuw, N. H., Parker, S. C., Catlow, C. R. A., Price, G. D. (2000). Proton-containing defects at forsterite {010} tilt grain boundaries and stepped surfaces. AM MINERAL 85(9), 1143-1154
    • de Leeuw, N. H., Parker, S. C., Sithole, H. M., Ngoepe, P. E. (2000). Modeling the surface structure and reactivity of pyrite: Introducing a potential model for FeS2. J PHYS CHEM B 104(33), 7969-7976
    • de Leeuw, N. H., Purton, J. A., Parker, S. C., Watson, G. W., Kresse, G. (2000). Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces. SURF SCI 452(1-3), 9-19

    1999

    • De Leeuw, N. H., Harris, D. J., Lawrence, P. J., Parker, S. C. (1999). Atomistic simulation of mineral surfaces and interfaces. MICROSCOPIC PROPERTIES AND PROCESSES IN MINERALS. ( Vol. 543 pp.629-653). SPRINGER.
    • de Leeuw, N. H., Higgins, F. M., Parker, S. C. (1999). Modeling the surface structure and stability of alpha-quartz. J PHYS CHEM B 103(8), 1270-1277
    • de Leeuw, N. H., Parker, S. C. (1999). Computer simulation of dissociative adsorption of water on CaO and MgO surfaces and the relation to dissolution. RES CHEM INTERMEDIAT 25(2), 195-211
    • de Leeuw, N. H., Parker, S. C. (1999). Effect of chemisorption and physisorption of water on the surface structure and stability of alpha-alumina. J AM CERAM SOC 82(11), 3209-3216
    • De Leeuw, N. H., Parker, S. C., Harding, J. H. (1999). Molecular dynamics simulation of crystal dissolution from calcite steps. Physical Review B 60, 13792-
    • Parker, S. C., de Leeuw, N. H., Harris, D. J., Higgins, F. M., Oliver, P. M., Redfern, S. E., Watson, G. W. (1999). Atomistic simulation of oxide dislocations and interfaces. RADIATION EFFECTS AND DEFECTS IN SOLIDS. ( Vol. 151 pp.185-195). GORDON BREACH SCI PUBL LTD.
    • Parker, S. C., de Leeuw, N. H., Redfern, S. E. (1999). Atomistic simulation of oxide surfaces and their reactivity with water. FARADAY DISCUSSIONS. ( Vol. 114 pp.381-393). ROYAL SOC CHEMISTRY.

    1998

    • de Leeuw, N. H., Parker, S. C. (1998). Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water. PHYS REV B 58(20), 13901-13908
    • de Leeuw, N. H., Parker, S. C. (1998). Surface structure and morphology of calcium carbonate polymorphs calcite, aragonite, and vaterite: An atomistic approach. J PHYS CHEM B 102(16), 2914-2922
    • de Leeuw, N. H., Parker, S. C., Rao, K. H. (1998). Modeling the competitive adsorption of water and methanoic acid on calcite and fluorite surfaces. LANGMUIR 14(20), 5900-5906
    • Titiloye, J. O., de Leeuw, N. H., Parker, S. C. (1998). Atomistic simulation of the differences between calcite and dolomite surfaces. GEOCHIM COSMOCHIM AC 62(15), 2637-2641