Computational Chemistry and Chemical Engineering
The Table of Contents for the full book PDF is as follows:
Preface
Scientific Committee
Organizing Committee
I. Formalism and Methodology
On the Use of Resolvents and Inner Projections in the Development of Computational Quantum Chemistry in the Future
Driving CI by Orbital Indices Associated with Hamiltonian Matrix Elements
Transition from Oscillator-like Behavior to Chaos: A Model System
Evolving Clusters with Genetic Algorithms
The Role of Unstable Invariant Sets in Chemical Reactions
Genetic Optimization of Random Kinetic Mechanisms
The Development of Supercomputing in the UK
II. Atomic Physics
Large Scale Atomic Structure Calculations
Relativistic Many-Body Calculations of Atomic Energy Levels and Transition Probabilities
Variational Principle for Atomic Relativistic States
III. Molecules and Clusters
Electronic Structure and Hyperfine Properties of Molecules and Solids by Cluster Methods
Theoretical Studies of Some Attractants as Probes for Antennal Receptors in the Southern Corn Rootworm Diabrotica Undecimpunctata Howardi Barber (Coleoptera: Chrysomelidae)
Model Calculations for Alkane Hydrogen Abstractions by OH Radicals
Density Functional Study of Purine-Type Heterocycles: Hypoxanthine and Allopurinol
Density Functional Study of Fe–N2, Fe2–N2, and Fe2S2–N2
Hydrogenation Reactions of CHn (n = 0, …, 3) Fragments on a Nickel Catalyst: A Theoretical Modeling
Computational Chemistry Applied to Synthetic Dyes
The Surface Modification of Kaolinite Using Water Vapour Plasma
IV. Density Functional Theory Techniques and Applications to Extended Systems
Simple DFT-LSDA Modeling of the Molecular-like Aspects of Ultra-Thin Film Properties
A Combined DFT/MD Procedure for the Study and Design of Materials
Density Functional Calculations for a Mn2+ Impurity in Cubic Symmetry Sites of NaCl
A UniChem and Electron Momentum Spectroscopy Investigation into the Valence Electronic Structure of Trans-1,3-Butadiene
Short-Range Order in Noncrystalline Systems
Electronic Structure Computations of Very Large Nonperiodic Atomic Systems on CRAY PVP and MPP Architectures
Computational Modeling of Electronic and Optical Properties in Porous Silicon
Scattering of a Carrier by a Charged Center Situated Near a Semiconductor–Insulator Interface
V. Statistical Mechanics
Application of Integral Equation Theory for the Treatment of Long-Range Forces in Computer Simulations of Liquids with Electrostatic Interactions
Numerical Solutions of Integral Equations and Monte Carlo Simulations of Chemically Associating Fluids in the Bulk and at Interfaces
VI. Chemical Engineering
Optimization of Entire Chemical Production Plants
Computational Strategies for Chemical Process Engineering Using Parallel–Vector Supercomputers
List of Participants
