Computational Chemistry and Chemical Engineering

Computational Chemistry and Chemical Engineering

by G. Cisneros

Product Details

World Scientific Publishing Company, Incorporated
Publication date:

Table of Contents

Scientific Committee
Organizing Committee
On the Use of Resolvents and Inner Projections in the Development of Computational Quantum Chemistry in the Future3
Driving CI by Orbital Indices Associated with Hamiltonian Matrix Elements19
Transition from Oscillator-like Behavior to Chaos: A Model System30
Evolving Clusters with Genetic Algorithms40
The Role of Unstable Invariant Sets in Chemical Reactions52
Genetic Optimization of Random Kinetic Mechanisms63
The Development of Supercomputing in the UK77
Large Scale Atomic Structure Calculations89
Relativistic Many-Body Calculations of Atomic Energy Levels and Transition Probabilities109
Variational Principle for Atomic Relativistic States133
Electronic Structure and Hyperfine Properties of Molecules and Solids by Cluster Methods149
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 Radicals168
Density Functional Study of Purine-Type Heterocycles: Hypoxanthine and Allopurinol182
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 Modeling204
Computational Chemistry Applied to Synthetic Dyes214
The Surface Modification of Kaolinite Using Water Vapour Plasma227
Simple DFT-LSDA Modeling of the Molecular-like Aspects of Ultra-Thin Film Properties239
A Combined DFT/MD Procedure for the Study and Design of Materials255
Density Functional Calculations for a Mn[superscript 2+] Impurity in Cubic Symmetry Sites of NaCl268
A UniChem and Electron Momentum Spectroscopy Investigation into the Valence Electronic Structure of Trans-1,3-Butadiene280
Short-Range Order in Noncrystalline Systems291
Electronic Structure Computations of Very Large Nonperiodic Atomic Systems on CRAY PVP and MPP Architectures301
Computational Modeling of Electronic and Optical Properties in Porous Silicon314
Scattering of a Carrier by a Charged Center Situated Near a Semiconductor-Insulator Interface325
Application of Integral Equation Theory for the Treatment of Long-Range Forces in Computer Simulations of Liquids with Electrostatic Interactions341
Numerical Solutions of Integral Equations and Monte Carlo Simulations of Chemically Associating Fluids in the Bulk and at Interfaces353
Optimization of Entire Chemical Production Plants367
Computational Strategies for Chemical Process Engineering Using Parallel-Vector Supercomputers377
List of Participants395

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