prof nora de leeuw

Research
Themes

Contacts
Appointment
  • ACAPRO
  • 2007-10-01
  • 1
  • Professor of Computational Materials Science
  • ME
  • Dept of Chemistry
  • MPS
  • Faculty of Maths & Physical Sciences
Joined UCL
  • 2002-10-01

Research Summary

We develop and apply quantitative computational techniques to investigate at the atomic level structure/property relationships in a range of natural minerals and functional materials. Present research areas include 1) precious metal and transition-metal oxide surfaces for selective oxidation catalysis; 2) radiation damage in geological materials; 3) nucleation and growth of metal and metal-oxide nano-clusters; and 4) materials for bio-medical engineering.
Research Activities
  • 4520
  • Computer Modelling of Bio-Material Interfaces
  • 4523
  • Crystal Nucleation, Growth and Dissolution
  • 4522
  • Formation of Ionic Thin Films at Metal Surfaces
  • 948
  • Functional adaptation of the musculoskeletal system and its application to Pathobiology of the skeleton
  • 4521
  • Surface reactivity of complex oxides and mixed metal-oxide catalysts
  • 4524
  • The organic/inorganic interface
1 - 10 of 162 Publications Page: 1 of 16 Next »

Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water
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Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface
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A density functional theory investigation of the molecular and dissociative adsorption of hydrazine on defective copper surfaces
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Polarizable force field development and molecular dynamics study of phosphate-based glasses
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Mg/Ca Partitioning Between Aqueous Solution and Aragonite Mineral: A Molecular Dynamics Study
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Cation distribution and mixing thermodynamics in Fe/Ni thiospinels
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Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials
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Molecular Dynamics Simulation of the Early Stages of Nucleation of Hydroxyapatite at a Collagen Template
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A density functional theory study of the adsorption of uracil on the Au(100) surface
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Publisher: ROYAL SOC

Binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: a density functional theory study
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Publisher: ROYAL SOC

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Additional Information
  • CMR
Collaborators
  • DLBEC91
  • prof david becker
  • GWBLU28
  • prof gordon blunn
  • HLBIR53
  • dr helen birch
  • JHUAX76
  • dr jia hua
  • AEGOO40
  • prof allen goodship