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.