I Introduction -- Materials Modelling and Design: An Introduction -- II Methodologies -- Computational Modelling of Atomic-Scale Defect Phenomena in Compound Semiconductors -- The Generalized-Gradient Approximation to Density Functional Theory and Bonding -- Electronic Structure Calculations and Molecular Dynamics Using the Real-Space Method and Optimized Ultra-soft Pseudopotential -- Quantum Simulations Using Linear Scaling Methods: Clusters on Surfaces -- Electronic Structure of Disordered Alloys -- Computer Simulation of Structure and Dynamics in Complex Materials -- III Alloys -- First-Principles Thermodynamics of Alloys -- Electronic Structure of Binary Systems -- First-Principles Phase Stability Study of Metallic Alloys -- First-Principles Approach to Ordering and Clustering Behavior in Metallic Alloys: Application to Al-Li and Ni-Mo Systems -- Thermochemical Modeling of Ternary Alloys from Binary Systems -- Superconductivity in Zr2Rh and its Hydrides: Theory and Experiment -- IV Correlated Electron Systems -- Ab-initio Approach to Electronic Excitation Spectra in Perovskite LaMO3 Oxides -- Theory for the Interdependence of High-Tc Superconductivity and Dynamic Spin Fluctuations -- Electrical Resistivity and Positron Lifetime Studies in the Kondo Insulating System, FeSi1-xGex -- V Clusters and Nanomaterials -- Electronic Structure of Magic Metal Clusters and Cluster Assemblies -- Stability of Molecules and Clusters Studied Through First-Principles Total Energy Calculations -- Adsorption on Clusters -- Ab-initio Molecular Dynamics Study of Impurity in Metal Clusters: NanAl (n = 1-10) -- Lyapunov Exponent at the Melting Transition in Small Ni Clusters -- Monte Carlo Studies of Argon Clusters Confined in Zeolites -- Structure-Property Relation in Oxide Nanoparticles -- Nanoparticles of II-VI Semiconductors -- Cu Doped ZnO Quantum Dots: Intrinsic and Extrinsic Luminescence -- Carrier Dynamics in Porous and Nanocrystalline Silicon -- Anodisation Time Dependence of Photoluminiscence Properties of Porous Silicon -- Formation of Nanocrystalline Fe-Cu-Nb-Si-B Alloys -- Magnetic Properties of Ultra-fine ?' - Fe4N -- VI Surfaces and Interfaces -- First-Principles Calculation of Surface Step Energies and Interactions -- Deposition of Ga and As Adatoms on the Ge(111) and Si(111) Surfaces: A First-Principles Study -- Steering and Isotope Effects in the Dissociative Adsorbtion of H2/Pd(100) -- Growth and Magnetism of Rough Transition Metal Overlayers -- Quantum Adsorbates: Helium in Zeolites -- Effect of High-Energy Heavy-Ion Irradiation on Fe/Tb Multilayers -- VII Phase Transitions -- Isostructural Solid-Solid Transition in Crystalline Systems with Short Ranged Interaction -- Quantum Effects and Phase Transitions in Adsorbed Molecular Layers -- Anchoring Transitions of Nematic Liquid Crystals Induced by Solid Substrate -- Monte Carlo Simulation of the Kinetics of Martensitic-type Restacking Transitions: Dynamic Scaling and Universal Growth Exponents -- Structural Transitions of a Soft Solid: The Skyrmion Lattice -- Electronic Topological Transitions in Elemental Metals and Compounds -- Role of High Pressure in Designing Novel Phases -- Pressure-Induced Polymerisation of Fullerenes -- VIII Microstructure and Deformation -- Microstructural Evolution During Precipitation in Stressed Solids -- Modelling of Process for Controlled Microstructure of Material -- Multiscaling in Normal Grain Growth: A Monte Carlo Study -- Non-destructive Evaluation of Defects: A Model-Based Approach -- Deformation of Nanostructured Materials -- Mechanics of Powder Compaction -- Finite Element Modelling of the Creep Behaviour of Weldments -- List of Authors.