Computational Chemistry: Reviews of Current Trends - Vol. 1
COMPUTATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS
edited by J Leszczynski (Jackson State University, USA)
This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree–Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute–solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; an introduction to the additive fuzzy electron density fragmentation scheme within various ab initio Hartree–Fock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent ab initio calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.
Contents:
- Relativistic Many-Body Calculations on Atoms and Molecules
(Y Ishikawa & U Kaldor)
- Modern Developments in Hartree–Fock Theory: Fast Methods for Computing the Coulomb Matrix (M Challacombe, E Schwegler & J Almlöf)
- Local Shape Analysis of Macromolecular Electron Densities (P G Mezey)
- Liquid-State Quantum Chemistry: Computational Applications of the Polarizable Continuum Models (J-L Rivail & D Rinaldi)
- Elemental Boron Route to Stuffed Fullerenes (E D Jemmis & B Kiran)
- Interactions of DNA Bases and the Structure of DNA. A Nonempirical Ab Initio Study with Inclusion of Electron Correlation (J Sponer, P Hobza & J Leszczynski)
- Computational Approaches to the Design of Safer Drugs and Their Molecular Properties (N Bodor & M-J Huang)
Readership: Computational chemists, chemists and physicists.
"Each chapter treats the subject in-depth providing sufficient background information to enable a nonpractitioner to comprehend the contents. The chapters are also supported by an extensive list of references ... I highly recommend this book for researchers in the field of computational chemistry though most of the chapters can be understood by nonpractitioners. I look forward to additional volumes, which I hope might include applications in the area of material science."
| J. Chem. Inf. Comput. Sci., 1997 |
| 284pp |
Pub. date: Feb 1996 |
|
