A subject index to work in the area of computer simulation of solids and liquids.

The links on this page were last checked on November 20 2002

• ab initio simulations
  
• Biological simulations
  
• Catalysis
  
• Clusters
  
• Colloids
  
• Crystal defects and dislocations
  
• Dynamics of solids
  
• eScience
  
• Free Energy Calculations
  
• Glasses
  
• Impact Phenomena
  
• Interfaces, friction and grain boundaries
  
• Intermolecular Potentials
  
• Langmuir-Blodgett films
  
• Lattice dynamics
  
• Liquids
  
• Liquid crystals
  
• Materials
  
• Mesoscale Phenomena
  
• Metals
  
• Micelles and surfactants
  
• Microporous solids
  
• Mineral Physics
  
• Molecular systems
  
• Monte Carlo simulations
  
• Morphology and crystal growth
  
• Phase Transitions
  
• Polymers
  
• Porous Materials and Osmosis
  
• Radiation Damage
  
• Rheology
  
• Solutions
  
• Surfaces
  

ab initio simulations

• Queen's University Belfast Atomistic Simulation Group
  Theoretical Materials Science
  Density Functional Theory
  Developing new methods to do first-principles molecular dynamics simulations and applications to condensed systems.
  First principles MD using a free-energy functional ( FEMD).
  

• University of Birmingham, Department of Chemistry. Dr Roy L Johnston
  Empirical Potentials for Solids, Surfaces and Clusters

• University of Bristol . Department of Chemistry Dr. N. L. Allan
  Hartree-Fock calculations on solid oxides and sulphides.

• Cambridge University. Physics (Cavendish Laboratory). Theory of Condensed Matter Group
  Metals, Silicate minerals, grain boundaries, oxides, biological systems, zeolites.

• U.K. Car-Parrinello consortium
  Metals and alloys, Interfaces (in electronic ceramics), surfaces (semiconductors and oxides), catalysis, zeolites.

• University of Exeter. Department of Physics. R. Jones
  First principles calculations on clusters, defects, dislocations

• London. Imperial College. Department of Chemistry Julian Gale
  Embedded Clusters

• University of Manchester. Computational and Theoretical Chemistry
  QM/MM systems, polarisable solvent models.

• University of Oxford. Department of Materials.
  Bond order potentials; Local density functional.

• St. Andrew's University. Department of Chemistry Dr William C. Mackrodt
  Hartree-Fock calculations on non-metallic solids.

• University of Sussex School of Chemistry, Physics and Environmental Science. M. I. Heggie
  Studies of ice, quartz, silicon.

Biological simulations

• Cambridge University. Physics (Cavendish Laboratory). Theory of Condensed Matter Group
  Potential applications of total energy pseudopotential calculations

• University of Southampton. Chemical Physics
  Molecular recognition, free energy calculations.

Catalysis

• University of Liverpool. Leverhulme Centre for Innovative Catalysis

• London. Imperial College. Department of Chemistry Julian Gale
  Methanol to Gasoline reaction

• University of Reading. Computational Chemistry and Modeling Group.
  Study of molybdenum sulphur compounds.

• The Royal Institution of Great Britain. Davy Faraday Research Laboratory. Prof. C. R. A. Catlow
  Crystal surface modelling.

• University of Surrey. Department of Chemistry. M.S. Islam
  Metal Oxide Catalysts.

Clusters

• University of Birmingham, Department of Chemistry. Dr Roy L Johnston
  Modelling Cluster Growth and Dynamics

• Cambridge University. Chemistry. Dr David J. Wales
  Potential energy surfaces of small clusters of molecules.

• University of Exeter. Department of Physics. R. Jones
  Energies of atomic clusters by first principles methods.

• London. Imperial college. Department of Materials
  Molecular dynamics simulations of nano-clusters

• University of Oxford. Department of Physical Chemistry. Dr. P.A. Madden
  Metal clusters in zeolites.

Colloids

• Cambridge University. Physics (Cavendish Laboratory). Theory of Condensed Matter Group and
  

• University of Oxford. Theoretical Physics Julia Yeomans
  Mesoscale simulations.

• University of Surrey. Department of Chemistry D. Heyes
  Colloidal liquids (Brownian dynamics).

Crystal defects and dislocations.

• Queen's University Belfast Atomistic Simulation Group
  Crystal Defects
  Quantum mechanical calculations of defect energetics and structure

• University of Exeter. Department of Physics. R. Jones
  Defects and dislocations in silicon and related materials

• London. Imperial college. Department of Materials
  Fission products, defects in cement phase materials, defects in Y₂O₃, CeO₂, ZrO₂ and NiF₂ Vacancy migration in UO₂

• University of Reading. J.J. Thomson Physical Laboratory
  Atomic transport processes, defect dynamics.

• St. Andrew's University. Department of Chemistry Dr William C. Mackrodt
  Defect states of non-metallic solids, (oxides, halides and sulphides)

• University College London. Condensed Matter and Materials Physics.
  Dislocations in strained layered semiconductors, defects in materials

• University of Oxford. Department of Physical Chemistry. Dr. P.J. Grout
  Thermotransport in defective solids.

• University of Surrey. Department of Chemistry. M.S. Islam
  Ionic conductors and solid electrolytes.

• University of Sussex School of Chemistry, Physics and Environmental Science. M. I. Heggie
  Dislocations in ice, quartz and semiconductors.

Dynamics of solids

• Queen's University Belfast Atomistic Simulation Group
  Using computer simulation to study molecular motion and local structure in liquids and orientationally disordered solids.
  Atomic and Molecular behaviour in solids and on surfaces.

• University of Birmingham, Department of Chemistry Professor Kenneth Harris
  Dynamics of small molecules (inclusion compounds)

eScience

• Cambridge University. Mineral Sciences M. Dove
  Environmental eScience

Free Energy Calculations

• University of Bristol . Department of Chemistry Dr. N. L. Allan
  Free energy minimisation program for solids

Glasses

• Cambridge University. Mineral Sciences M. Dove
  Low-energy excitations in silicate glasses

Impact Phenomena

• Loughborough University. Department of Mathematical Sciences.
  Includes MD of fullerene impact on Si and graphite

Interfaces, friction and grain boundaries

• Cambridge University. Physics (Cavendish Laboratory). Theory of Condensed Matter Group
  Electronic structure calculations on grain boundaries.

• University College London. Condensed Matter and Materials Physics.
  Metal oxide interfaces

• University of Oxford. Department of Physical Chemistry. Dr. P.J. Grout
  Ion transfer across interfaces; metal electrolyte interface

Intermolecular Potentials

• Cambridge University. Chemistry. Dr Anthony J. Stone.
  Derivation from first principles methods.

• University of Edinburgh. Department of Physics & Astronomy. Condensed Matter Group
  Interatomic potentials in metals.

• University of Hull. Computational Chemistry. Dr Peter Styring
  Force filed Parameterisation.

• University College London. Department of Chemistry. Dr. Sally L. Price
  Anisotropic atom-atom potentials.

• University of Oxford. Department of Materials.
  Bond order potentials.

• University of Oxford. Department of Physical Chemistry. Dr. P.A. Madden
  Polarization effects in ionic materials.

Langmuir-Blodgett films

• Cambridge University. Chemistry. I.R. McDonald
  Langmuir-Blodgett films.

Lattice dynamics

• University of Bristol . Department of Chemistry Dr. N. L. Allan
  Lattice dynamics of minerals at high temperature and pressure.

• Cambridge University. Mineral Sciences M. Dove
  Rigid Unit mode analysis of minerals.
  Cristobalite
  ZrW₂O₈ and ZrP₂O₇

• University of Oxford. Department of Physical Chemistry. Dr. P.J. Grout
  Lattice dynamics of molecular crystals.

• St. Andrew's University. Department of Chemistry Dr William C. Mackrodt
  Lattice dynamics of non-metallic solids and thermodynamic properties.

Liquids

• Queen's University Belfast Atomistic Simulation Group
  Using computer simulation to study molecular motion and local structure in liquids and orientationally disordered solids.
  Solvation, diffusion and local structure in liquids.
  Theory of dense liquid Hydrogen and Hydrogen/Helium mixtures.

• Cambridge University. Chemistry. I.R. McDonald
  Structure and dynamics of associated (hydrogen bonded) liquids.

• University of Kent. School of Physical Sciences Professor J.G. Powles
  Small droplets, surface tension, dielectric properties.

• University of Liverpool. Chemistry Department. Dr Kathleen Johnson
  Molecular dynamics of molecular fluids (fluoroalkanes) and mixtures.

• University of Surrey. Department of Chemistry D. Heyes
  Diffusion in simple liquids.

Liquid crystals

• Jeroen van Duijneveldt

• University of Bristol. Polymer Physics Group Dr. S. Hanna
  Liquid crystal simulations.

• University of Coventry. Applied Mathematics and Computation Group. Dr. M.P. Neal
  

• University of Durham. Department of Chemistry. Dr. Mark R. Wilson
  Liquid crystals, twist-grain-boundary phase.

• University of Hull. Computational Chemistry. Dr Peter Styring

• Sheffield Hallam University - Materials Modelling Group

• University of Southampton. The Southampton Liquid Crystal Institute
  

Materials

• Queen's University Belfast Atomistic Simulation Group
  Theoretical Materials Science
  Theoretical Physical Metallurgy

• University of Bristol . Department of Chemistry Dr. N. L. Allan
  Superconducting oxides

• The Royal Institution of Great Britain. Davy Faraday Research Laboratory. Prof. C. R. A. Catlow
  Ionic transport in polymer electrolytes.

• St. Andrew's University. Department of Chemistry Dr William C. Mackrodt
  Lattice, surface, defect and thermodynamic properties of non-metallic solids, (oxides, halides and sulphides)

Mesoscale Phenomena

• Cambridge University. Physics (Cavendish Laboratory). Theory of Condensed Matter Group
  Dissipative Particle Dynamics

• University of Oxford. Theoretical Physics Julia Yeomans
  Lattice Boltzmann, cellular automata and dissipative particle dynamics.

Metals

• Queen's University Belfast Atomistic Simulation Group
  Grain Boundaries in Metals
  Oxide-Metal Interfaces

• Cambridge University. Physics (Cavendish Laboratory). Theory of Condensed Matter Group
  Impurities and crack propagation.

• University of Edinburgh. Department of Physics & Astronomy. Condensed Matter Group
  Simple N-body potentials.

• University of Liverpool. Chemistry Department. Professor Stephen Holloway
  Dynamics of metal surfaces and interactions with gases.

Micelles and Surfactants

Microporous solids

• University of Bath. The Physical Chemistry Solid State Research Group
  Sorption and diffusion of molecules and cations in microporous solids such as zeolites and AlPOs

• Cambridge University. Physics (Cavendish Laboratory). Theory of Condensed Matter Group
  Catalytic reactions in zeolites

• London. Imperial College. Department of Chemistry Julian Gale
  Simulation of structure and properties

• The Royal Institution of Great Britain. Davy Faraday Research Laboratory. Prof. C. R. A. Catlow
  Modelling zeolites and other microporous structures.

Mineral Physics

• University of Bath. The Physical Chemistry Solid State Research Group
  Stability of minerals as a function of pressure and temperature, including defects, stacking faults and grain boundaries.

• University of Bristol . Department of Chemistry Dr. N. L. Allan
  High pressure and temperature simulations.

• Cambridge University. Physics (Cavendish Laboratory). Theory of Condensed Matter Group
  Ab initio calculations on silicate minerals

• The Royal Institution of Great Britain. Davy Faraday Research Laboratory. Prof. C. R. A. Catlow
  Morphology of minerals.

Molecular Systems

• King's College London. Department of Pharmacy. Dr J A Anwar
  

Monte Carlo simulations

• University of Bristol . Department of Chemistry Dr. N. L. Allan
  Monte Carlo and hybrid Monte Carlo/molecular dynamics techniques for complex ceramics and minerals minerals at high temperatures.

• Cambridge University. Mineral Sciences M. Dove
  Al/Si ordering in silicates

Morphology and crystal growth

• University of Bath. The Physical Chemistry Solid State Research Group
  The calulation of crystal growth and morphology via surface energy and growth rate calculations.

• The Royal Institution of Great Britain. Davy Faraday Research Laboratory. Prof. C. R. A. Catlow
  Morphology of minerals.

Phase Transitions

• University of Bristol . Department of Chemistry Dr. N. L. Allan
  Phase transitions in mantle minerals
• Cambridge University. Mineral Sciences M. Dove
  Phase transitions in calcite

• Cambridge University. Physics (Cavendish Laboratory). Theory of Condensed Matter Group
  Polytypes and Incommensurate Modulated Structures

Polymers

• University of Bristol. Polymer Physics Group Dr. S. Hanna
  Crystalline, amorphous, synthetic and biological polymers.

• Cambridge University. Materials Science and Metallurgy. Professor A. Windle.
  Polymer crystallinity.

• Cambridge University. Physics (Cavendish Laboratory). Theory of Condensed Matter Group
  Rheology of Polymers

• University of Manchester Institute of Science and Technology Physical Chemistry.
  Superionic conducting polymers.

• IRC in Polymer Sciencs, Leeds
  Polymer Physics - Theory

• University of Reading. J.J. Thomson Physical Laboratory
  Polymer modelling.

Porous Materials and Osmosis

• University of Kent. School of Physical Sciences Professor J.G. Powles
  Osmosis

• University College London. Condensed Matter and Materials Physics.
  Diffusion of hydrocarbons in clay minerals

Radiation Damage

• Cambridge University. Mineral Sciences M. Dove
  Radiation damage in crystalline ceramics

Rheology

• Cambridge University. Physics (Cavendish Laboratory). Theory of Condensed Matter Group
  Rheology of Colloids
  Rheology of Polymers

Solutions

• Cambridge University. Chemistry. I.R. McDonald
  Polyelectrolyte solutions.

Surfaces

• University of Bath. The Physical Chemistry Solid State Research Group
  Structure and reactivity of oxide surfaces.

• Queen's University Belfast Atomistic Simulation Group
  Atomic and Molecular behaviour in solids and on surfaces.

• University of Birmingham, Department of Chemistry. Dr Roy L Johnston
  Simulation of Surface Reconstruction and Melting

• University of Bath. Physics. Semiconductor device modelling group.
  Epitaxial growth of semiconductors

• University of Liverpool. Chemistry Department. Professor Stephen Holloway
  Dynamics of metal surfaces and interactions with gases.

• London. Imperial college. Department of Materials
  Surface morphology of UO_2±x and CeO_2-x

• University College London. Condensed Matter and Materials Physics.
  Oxidation of silicon

• University of Reading. J.J. Thomson Physical Laboratory
  Ionic crystal surfaces.

• The Royal Institution of Great Britain. Davy Faraday Research Laboratory. Prof. C. R. A. Catlow
  Crystal surface modelling.

• St. Andrew's University. Department of Chemistry Dr William C. Mackrodt
  Surfaces of non-metallic solids, (oxides, halides and sulphides)

• University of Surrey. Department of Chemistry. M.S. Islam
  Metal Oxides

• University of Surrey. Solid State Devices and Ion Beam Technology Research Group
  Particle surface interactions.

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