Goldschmidt2017
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Details for: Nora de Leeuw


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Note: abstracts are only listed if one of the following email addresses was provided when the abstract was submitted: deleeuwn@cardiff.ac.uk. Otherwise, try an advanced search.

(2017) Detection of Posner’s Clusters during Calcium Phosphate Nucleation: A Molecular Dynamics Study
Mancardi G, Hernandez Tamargo CE, Di Tommaso D & de Leeuw N 		08b/11:00/Fri
(2017) Enhanced Photo-Response of FeS2 Films: The Role of Marcasite-Pyrite Phase Junctions
Wu L, Dzade NY, Gao L, Scanlon DO, Hollingsworth N, Weckhuysen BM, Hensen EJM, Leeuw NHD & Hofmann JP 		22c/2297/Thu
(2017) FeS Polymorphs: Stability and Thermodynamics from ab Initio Modelling
Terranova U & de Leeuw N 		22c/2295/Thu
(2017) Modelling of the Tautomerization of Phenol Mediated by Zeolite MFI
Hernandez Tamargo C, Roldan A & de Leeuw N 		22c/2288/Thu
(2017) Modelling the Initial Stages of the Greigite Fe3S4(001) Surface Oxidation by Water
Santos-Carballal D, Roldan A & de Leeuw NH 		22c/14:45/Thu
(2017) Surface Complexation of As(OH)3 and AsO(OH)3 on Nanocrystalline Iron Oxide (Ferrihydrite): A First-Principles DFT-D3 Investigation
de Leeuw NH & Dzade NY 		22c/11:15/Thu
(2016) Greigite: Synthetic Routes and Catalytic Testing for CO2 Reduction
Hollingsworth N & de Leeuw N
(2016) Bio-Inspired Nano-Sulfides Catalyse the Production of Organics from CO2
de Leeuw NH, Roldan A & Hollingsworth N
(2015) Structure and Hydration of the FeS Mackinawite/Water Interface from Molecular Modelling
Terranova U & de Leeuw N
(2014) Modelling the Effects of Salt Solutions on the Hydration of Calcium Ions
Di Tommaso D, Ruiz-Agudo E, de Leeuw N, Putnis C & Putnis A
(2014) Aqueous Iron-Sulfur Clusters: Insights from Molecular Dynamics
Terranova U & de Leeuw N
(2014) Fe2S2 Cluster in Aqueous Solution: Geometry, Magnetic Properties, and Hydration from First Principles
Terranova U & de Leeuw N
(2014) Molecular Dynamics Simulations of the Interaction of Chondroitin 4-Sulphate with Calcium Oxalate Monohydrate Surfaces
Ruiz Hernandez SE & de Leeuw NH
(2014) Molecular Dynamics Simulations of the Interaction of Glycosaminoglycan Saccharides with Hydroxyapatite Surfaces: Implications for Crystal Growth
Ruiz Hernandez SE, Streeter I & de Leeuw NH
(2013) Surface Topography Controls on Calcite Growth Kinetics: From Molecular Dynamics Simulations to Macroscopic-Scale Modelling
Wolthers M, Di Tommaso D, Du Z & de Leeuw N
(2013) Modelling Trace Metal Partitioning into Calcium Carbonate from Solution
de Leeuw NH, Ruiz Hernandez S & Grau Crespo R
(2013) DFT Studies of the Interaction of Water with (Fe, Ni)-Sulfide Surfaces and Clusters
de Leeuw NH, Roldan A, Haider S, Santos Carballal D & Terranova U
(2012) Bio-Inspired Fe3S4 Catalyst for CO2 Reduction: DFT Study
Roldan A & de Leeuw NH
(2012) Modelling the Nucleation of Hydroxyapatite at a Collagen Template
de Leeuw N & Almora-Barrios N
(2012) Computer Simulations of Iron-Nickel Sulphides in Water
Haider S, di Tommaso D, Roldan A, Grau-Crespo R & de Leeuw N
(2011) Water Structure at the Structurally Heterogeneous Calcite Surface
Wolthers M, Di Tommaso D, Du Z & De Leeuw N
(2010) Effect of Phosphonates on Calcite-Solution Reactions
Ruiz-Agudo E, Putnis C, Di Tommaso D, de Leeuw N & Putnis A
(2010) Modelling the Nucleation of Metal Carbonates: The Importance of the Hydration Shell in the Monomer Formation
Di Tommaso D & de Leeuw NH
(2010) DFT Calculations and Molecular Dynamics Simulations of the Nucleation of Hydroxyapatite at a Collagen Molecule
de Leeuw NH
(2010) The Effect of Mineral Surface Geometries on the Structure of Interfacial Water
de Leeuw NH
(2009) Dissociated Water Adsorption to Stepped Forsterite Surfaces: Implications for Planetary Accretion
King HE, Stimpfl M & de Leeuw NH
(2009) Modelling the Hydration, Dissolution and Crystallisation of Alpha-Quartz
De Leeuw N & Du Z
(2009) A Computational Study of the Immobilisation of Arsenic in Groundwater
Du Z, Robertson M & de Leeuw N
(2009) A Computer Simulation Study of the Thermodynamics of Mixing in the (Ca, Mn)CO3 Solid Solution
Wang Q & de Leeuw N
(2009) DFT+U Study of the Iron Sulphide Mineral Greigite (Fe3S4)
Devey A, Grau Crespo R & de Leeuw N
(2009) Computer Simulations of the Interaction of Bio-Molecules with Hydroxyapatite Surfaces in Aqueous Environment
Almora Barrios N & de Leeuw N
(2009) MeHCO3+ and MeCO3 (Me = Ca and Mg) Species in Aqueous Solution: Insights from Quantum Mechanical Calculations
Di Tommaso D & de Leeuw NH
(2008) The Onset of Calcium Carbonate Nucleation: A Computational Study
Di Tommaso D & de Leeuw N
(2007) Computer Modelling of Organic/Biomineral Interfaces
de Leeuw N
(2007) Molecular Dynamics Simulations of Fission Track Annealing in Apatite
Rabone J & de Leeuw N
(2007) U4+ and Pu4+ Incorporation in Zircon and their Effect Upon Helium Diffusion in the Host Lattice
Saadoune I & de Leeuw N
(2005) The Effect of the Sizes of Alkali Cations on Structural Variations in Layered Silicate Materials
de Leeuw N & Du Z
(2005) Hydration and Dissolution of Nano-Particulate Silicate Surfaces
Du Z & de Leeuw N
(2004) Computer Modelling of Apatite/Water and Apatite/Quartz Interfaces
de Leeuw N
(2001) Atomistic Simulation of Mineral Interfaces
Parker SC, Cooke DJ & de Leeuw NH
(2000) Modelling the Effect of Magnesium and Cadmium Ions on Calcite Growth and Dissolution
de Leeuw NH & Parker SC
(2000) Modelling Proton-Containing Defects in Forsterite
de Leeuw NH, Parker SC, Catlow C & Price GD

Theme chair

Goldschmidt2017 - Theme 22: Models and data in geochemistry
Goldschmidt2009 - Theme 19: Frontiers in Computational Geochemistry

Session convener

Goldschmidt2011 - Session 19c: Modeling Transition Metal Compounds: Oxides, Sulfides, and Interfaces
Goldschmidt2011 - Session 19g: Reactions and Catalysis: Mineral-Water Interaction, CO2 Sequestration, Electron Transfer
Goldschmidt2009 - Session 19b: Biological and Biomimetic Crystal Growth/Dissolution Mechanisms from Computational Chemistry

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