K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori

Computational Chemistry and Molecular Modeling (eBook, PDF)

Principles and Applications

• Format: PDF

Produktbeschreibung

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.

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Produktdetails

• Verlag: Springer Berlin Heidelberg
• Seitenzahl: 398
• Erscheinungstermin: 20. Mai 2008
• Englisch
• ISBN-13: 9783540773047
• Artikelnr.: 44225017

Inhaltsangabe

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.

Rezensionen

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)