Computational Chemistry: Reviews of Current Trends
By addebook • Oct 9th, 2008 • Category: Chemistry •
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Computational Chemistry: Reviews of Current Trends
Computational Chemistry: Reviews of Current Trends
By Jerzy Leszczynski
Publisher: World Scientific Publishing Company
Number Of Pages: 256
Publication Date: 2005-06
ISBN-10 / ASIN: 9812560971
ISBN-13 / EAN: 9789812560971
Binding: Hardcover
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.
Summary: good summary of trends
Rating: 4
Stay current in computational chemistry with this text. The chapters summarise recent techniques and show the continuing influence of advances in computer hardware and software. Basically, the molecules that you can usefully simulate keep getting bigger.
Several chapters discuss ab initio methods. Conceptually, these are always attractive, in enabling a first principles construction of molecules or reactions. There is extensive specific discussion of applying the methods towards DNA molecules. In part to predict various three dimensional structures.
The book is ideal for a graduate student in the field.
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