Part I Introduction

Materials Modelling and Design: An Introduction

Vijay Kumar

Surajit Sengupta

Baldev Raj

Part II Methodologies

Computational Modelling of Atomic-Scale Defect Phenomena in Compound Semiconductors

R. M. Nieminen

T. Mattila

S. Poykko

The Generalized-Gradient Approximation to Density Functional Theory and Bonding

D. C. Patton

M. Pederson

D. V. Porezag

Electronic Structure Calculations and Molecular Dynamics Using the Real-Space Method and Optimized Ultra-soft Pseudopotential

T. Hoshi

T. Fujiwara

Quantum Simulations Using Linear Scaling Methods: Clusters on Surfaces

G. Galli

A. Canning

F. Mauri

Electronic Structure of Disordered Alloys

R. Prasad

Computer Simulation of Structure and Dynamics in Complex Materials

S. L. Chaplot

Part III Alloys

First-Principles Thermodynamics of Alloys

J. M. Sanchez

Electronic Structure of Binary Systems

G. P. Das

First-Principles Phase Stability Study of Metallic Alloys

P. P. Singh

First-Principles Approach to Ordering and Clustering Behavior in Metallic Alloys: Application to Al-Li and Ni-Mo Systems

A. Arya

S. Banerjee

G. P. Das

Thermochemical Modeling of Ternary Alloys from Binary Systems

R. Ganesan

S. Vana Varamban

Superconductivity in Zr(2)Rh and its Hydrides: Theory and Experiment

H. G. Salunke

G. P. Das

V. C. Sahni

P. Raj

Part IV Correlated Electron Systems

Ab-initio Approach to Electronic Excitation Spectra in Perovskite LaMO(3) Oxides

D. D. Sarma

P. Mahadevan

Theory for the Interdependence of High-T(c) Superconductivity and Dynamic Spin Fluctuations

S. Grabowski

J. Schmalian

M. Langer

K. H. Bennemann

Electrical Resistivity and Positron Lifetime Studies in the Kondo Insulating System, FeSi(1-x)Ge(x)

A. Bharathi

Y. Hariharan

A. Mani

C. S. Sundar

Part V Clusters and Nanomaterials

Electronic Structure of Magic Metal Clusters and Cluster Assemblies

P. Jena

S. N. Khanna

B. K. Rao

Stability of Molecules and Clusters Studied Through First-Principles Total Energy Calculations

S. Mukherjee

A. P. Seitsonen

R. M. Nieminen

Adsorption on Clusters

Vijay Kumar

Ab-initio Molecular Dynamics Study of Impurity in Metal Clusters: Na(n)A1 (n = 1-10)

D. G. Kanhere

A. Dhavale

V. Shah

Lyapunov Exponent at the Melting Transition in Small Ni Clusters

V. Mehra

R. Ramaswamy

Monte Carlo Studies of Argon Clusters Confined in Zeolites

R. Chitra

S. Yashonath

Structure-Property Relation in Oxide Nanoparticles

P. Ayyub

Nanoparticles of II-VI Semiconductors

S. K. Kulkarni

M. Kundu

P. Borse

Cu Doped ZnO Quantum Dots: Intrinsic and Extrinsic Luminescence

S. Mahamuni

K. Borgohain

B. S. Bendre

S. S. Joshi

Carrier Dynamics in Porous and Nanocrystalline Silicon

V. A. Singh

G. C. John

Anodisation Time Dependence of Photoluminiscence Properties of Porous Silicon

R. Rajaraman

P. Gopalan

B. S. Panigrahi

M. Premila

Formation of Nanocrystalline Fe-Cu-Nb-Si-B Alloys

N. Bhagat

Ajay Gupta

P. Duhaj

Magnetic Properties of Ultra-fine XXX' - Fe(4)N

R. N. Panda

N. S. Gajbhiye

Part VI Surfaces and Interfaces

First-Principles Calculation of Surface Step Energies and Interactions

J. F. Annett

Deposition of Ga and As Adatoms on the Ge(111) and Si(111) Surfaces: A First-Principles Study

C. Cheng

K. Kunc

Steering and Isotope Effects in the Dissociative Adsorbtion of H(2) Pd(100)

A. Gross

M. Scheffler

Growth and Magnetism of Rough Transition Metal Overlayers

A. Mookerjee

Quantum Adsorbates: Helium in Zeolites

C. Chakravarty

K. V. Thiruvengadaravi

Effect of High-Energy Heavy-Ion Irradiation on Fe Tb Multilayers

A. Paul

A. Gupta

R. Gupta

D. K. Avasthi

G. Principi

Part VII Phase Transitions

Isostructural Solid-Solid Transition in Crystalline Systems with Short Ranged Interaction

P. Bolhuis

D. Frenkel

Quantum Effects and Phase Transitions in Adsorbed Molecular Layers

P. Nielaba

Anchoring Transitions of Nematic Liquid Crystals Induced by Solid Substrate

J. Chakrabarti

B. Mulder

Monte Carlo Simulation of the Kinetics of Martensitic-type Restacking Transitions: Dynamic Scaling and Universal Growth Exponents

S. P. Shrestha

D. Pandey

Structural Transitions of a Soft Solid: The Skyrmion Lattice

M. Rao

S. Sengupta

R. Shankar

Electronic Topological Transitions in Elemental Metals and Compounds

B. K. Godwal

R. S. Rao

S. K. Sikka

Role of High Pressure in Designing Novel Phases

P. Ch. Sahu

K. Govinda Rajan

N. V. Chandra Shekar

M. Yousuf

Pressure-Induced Polymerisation of Fullerenes

C. S. Sundar

M. Premila

P. Ch. Sahu

A. Bharathi

Y. Hariharan

D. V. S. Muthu

A. K. Sood

Part VIII Microstructure and Deformation

Microstructural Evolution During Precipitation in Stressed Solids

T. A. Abinandanan

R. Sankarasubramanian

Modelling of Process for Controlled Microstructure of Material

P. V. Sivaprasad

Multiscaling in Normal Grain Growth: A Monte Carlo Study

S. Koka

P. V. Sivaprasad

V. Sridhar

S. Venkadesan

K. P. N. Murthy

Non-destructive Evaluation of Defects: A Model-Based Approach

B. Raj

P. Kalyanasundaram

R. Sivaramanivas

C. Babu Rao

Deformation of Nanostructured Materials

K. A. Padmanabhan

Mechanics of Powder Compaction

Ch. PavanaChand

R. KrishnaKumar

Finite Element Modelling of the Creep Behaviour of Weldments

A. K. Bhaduri

List of Authors