Computational Chemistry and Chemical EngineerinG

Proceedings of the Third UNAM-CRAY Supercomputing Conference

Third UNAM-CRAY Supercomputing Conference

, Universidad Nacional Autónoma de Mexico

, 13 – 16 August 1996

https://doi.org/10.1142/3553 | November 1997

Pages: 420

Edited by:
G Cisneros (Silicon Graphics, USA),
J A Cogordan (UNAM, Mexico),
M Castro (UNAM, Mexico), and
C Wang (UNAM, Mexico)

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ISBN: 978-981-4545-80-8 (ebook) USD 44.00 Add to cart

This book provides a wide-ranging and up-to-date description of state-of-the-art computational methodologies in chemistry and chemical engineering. It displays a representative mix of topics on the computation and modeling of chemical systems of all sizes, from the very small (atomic) to the very large (industrial). The book constitutes an excellent overview for graduate students as well as a critical update for researchers.

Sample Chapter(s)
On the Use of Resolvents and Inner Projections in the Development of Computational Quantum Chemistry in the Future (722 KB)

Contents:

Formalism and Methodology:
- On the Use of Resolvents and Inner Projections in the Development of Computational Quantum Chemistry in the Future (P-O Löwdin)
- Transition from Oscillator-like Behavior to Chaos: A Model System (B Dietz et al)
Atomic Physics:
- Large Scale Atomic Structure Calculations (C F Fischer)
- Relativistic Many-Body Calculations of Atomic Energy Levels and Transition Probabilities (W R Johnson)
Molecules and Clusters:
- Electronic Structure and Hyperfine Properties of Molecules and Solids by Cluster Methods (D Guenzburguer)
- Theoretical Studies of Some Attractants as Probes for Antennal Receptors in the Southern Corn Rootworm Diabrotica Undecimpunctata Howardi Barber (Coleoptera: Chrysomelidae) (K Hansongnern et al)
Density Functional Theory Techniques and Applications to Extended Systems:
- Simple DFT-LSDA Modeling of the Molecular-like Aspects of Ultra-Thin Film Properties (S B Trickey et al)
- A Combined DFT/MD Procedure for the Study and Design of Materials (J M Seminario)
Statistical Mechanics:
- Application of Integral Equation Theory for the Treatment of Long-Range Forces in Computer Simulations of Liquids with Electrostatic Interactions (A Trokhymchuk)
- Numerical Solutions of Integral Equations and Monte Carlo Simulations of Chemically Associating Fluids in the Bulk and at Interfaces (O Pizio et al)
Chemical Engineering:
- Optimization of Entire Chemical Production Plants (L Brüll)
- Computational Strategies for Chemical Process Engineering Using Parallel–Vector Supercomputers (M A Stadtherr & J U Mallya)
and other papers

Readership: Chemists and chemical engineers.

No Access

Computational Chemistry and Chemical Engineering: Proceedings of the Third UNAM-CRAY Supercomputing Conference

Pages:1–403

https://doi.org/10.1142/9789814529426

Preview Abstract

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 CH_n (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