Computational Chemistry and Molecular Modeling: Principles and Applications

ISBN-13: 9783540773023 / Angielski / Twarda / 2008 / 398 str.

K. I. Ramachandran;Gopakumar Deepa;Krishnan Namboori

Opis

Computational chemistry and molecular modeling is a fast emerging area which is used for the modeling and simulation of small chemical and biological systems in order to understand and predict their behavior at the molecular level. It has a wide range of applications in various disciplines of engineering sciences, such as mate- als science, chemical engineering, biomedical engineering, etc. Knowledge of c- putational chemistry is essential to understand the behavior of nanosystems; it is probably the easiest route or gateway to the fast-growing discipline of nanosciences and nanotechnology, which covers many areas of research dealing with objects that are measured in nanometers and which is expected to revolutionize the industrial sector in the coming decades. Considering the importance of this discipline, computational chemistry is being taught presently as a course at the postgraduate and research level in many univer- ties. This book is the result of the need for a comprehensive textbook on the subject, which was felt by the authors while teaching the course. It covers all the aspects of computational chemistry required for a course, with suf cient illustrations, nume- cal examples, applications, and exercises. For a computational chemist, scientist, or researcher, this book will be highly useful in understanding and mastering the art of chemical computation. Familiarization with common and commercial software in molecular modeling is also incorporated. Moreover, the application of the concepts in related elds such as biomedical engineering, computational drug designing, etc. has been added.

Recenzje

From the reviews:

"K.I. Ramachandran et al have written a good textbook, with the best introductory section I have seen. The text starts with a few explanations and definitions of key concepts that gently ease the reader into the subject. ... The book tries to bridge the gap between general overviews of the subject area and specialist documents, and generally does this well. ... Who is it for? Advanced undergraduates or first-year postgraduates. ... Would you recommend it? Yes." (Chris Rigby, Times Higher Education, November, 2008)

Spis treści

Symmetry and Point Groups.- Quantum Mechanics: A Brief Introduction.- Hückel Molecular Orbital Theory.- Hartree-Fock Theory.- Basis Sets.- Semiempirical Methods.- The Ab Initio Method.- Density Functional Theory.- Reduced Density Matrix.- Molecular Mechanics.- The Modeling of Molecules Through Computational Methods.- High Performance Computing.- Research in Computational Chemistry and Molecular Modeling.- Basic Mathematics for Computational Chemistry.

Blurb

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.