Computational Chemistry and Chemical Engineering

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Product Details

  • ISBN-13: 9789810232207
  • Publisher: World Scientific Publishing Company, Incorporated
  • Publication date: 1/28/1997
  • Pages: 400

Table of Contents

Preface
Scientific Committee
Organizing Committee
On the Use of Resolvents and Inner Projections in the Development of Computational Quantum Chemistry in the Future 3
Driving CI by Orbital Indices Associated with Hamiltonian Matrix Elements 19
Transition from Oscillator-like Behavior to Chaos: A Model System 30
Evolving Clusters with Genetic Algorithms 40
The Role of Unstable Invariant Sets in Chemical Reactions 52
Genetic Optimization of Random Kinetic Mechanisms 63
The Development of Supercomputing in the UK 77
Large Scale Atomic Structure Calculations 89
Relativistic Many-Body Calculations of Atomic Energy Levels and Transition Probabilities 109
Variational Principle for Atomic Relativistic States 133
Electronic Structure and Hyperfine Properties of Molecules and Solids by Cluster Methods 149
Theoretical Studies of Some Attractants as Probes for Antennal Receptors in the Southern Corn Rootworm Diabrotica Undecimpunctata Howardi Barber (Coleoptera: Chrysomelidae) 159
Model Calculations for Alkane Hydrogen Abstractions by OH Radicals 168
Density Functional Study of Purine-Type Heterocycles: Hypoxanthine and Allopurinol 182
Density Functional Study of [actual symbol not reproducible] 192
Hydrogenation Reactions of CH[subscript n] (n = 0,...,3) Fragments on a Nickel Catalyst: A Theoretical Modeling 204
Computational Chemistry Applied to Synthetic Dyes 214
The Surface Modification of Kaolinite Using Water Vapour Plasma 227
Simple DFT-LSDA Modeling of the Molecular-like Aspects of Ultra-Thin Film Properties 239
A Combined DFT/MD Procedure for the Study and Design of Materials 255
Density Functional Calculations for a Mn[superscript 2+] Impurity in Cubic Symmetry Sites of NaCl 268
A UniChem and Electron Momentum Spectroscopy Investigation into the Valence Electronic Structure of Trans-1,3-Butadiene 280
Short-Range Order in Noncrystalline Systems 291
Electronic Structure Computations of Very Large Nonperiodic Atomic Systems on CRAY PVP and MPP Architectures 301
Computational Modeling of Electronic and Optical Properties in Porous Silicon 314
Scattering of a Carrier by a Charged Center Situated Near a Semiconductor-Insulator Interface 325
Application of Integral Equation Theory for the Treatment of Long-Range Forces in Computer Simulations of Liquids with Electrostatic Interactions 341
Numerical Solutions of Integral Equations and Monte Carlo Simulations of Chemically Associating Fluids in the Bulk and at Interfaces 353
Optimization of Entire Chemical Production Plants 367
Computational Strategies for Chemical Process Engineering Using Parallel-Vector Supercomputers 377
List of Participants 395
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