Title Computational chemistry and molecular modeling : principles and applications / K.I. Ramachandran, G. Deepa, K. Namboori

Published Berlin : Springer, ©2008

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Description 1 online resource (xxi, 397 pages) : illustrations (some color) Contents 1. Introduction -- 2. Symmetry and Point Groups -- 3. Quantum Mechanics: A Brief Introduction -- 4. Huckel Molecular Orbital Theory -- 5. Hartree-Fock Theory -- 6. Basis Sets -- 7. Semiempirical Methods -- 8. Ab Initio Method -- 9. Density Functional Theory -- 10. Reduced Density Matrix -- 11. Molecular Mechanics -- 12. Modeling of Molecules Through Computational Methods -- 13. High Performance Computing -- 14. Research in Computational Chemistry and Molecular Modeling -- 15. Basic Mathematics for Computational Chemistry -- A. Operators -- B. Huckel MO Heteroatom Parameters -- C. Using Microsoft Excel to Balance Chemical Equations -- D. Simultaneous Spectrophotometric Analysis -- E. Bond Enthalpy of Hydrocarbons -- F. Graphing Chemical Analysis Data -- G. Titration Data Plotting -- H. Curve Fitting in Chemistry -- I. Solvation of Potassium Fluoride -- J. Partial Molal Volume of ZnCl[subscript 2] Summary "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."--Page 4 of cover Bibliography Includes bibliographical references and index Notes English Print version record Subject Chemistry, Physical and theoretical -- Data processing Molecules -- Models -- Computer simulation Chemistry. Chemistry Computational Biology Models, Molecular chemistry molecular models chemistry. Molecules -- Models -- Computer simulation. Chemistry, Physical and theoretical -- Data processing. Chimie. Science des matériaux. Chemistry Chemistry, Physical and theoretical -- Data processing Molecules -- Models -- Computer simulation Form Electronic book Author Deepa, G. Namboori, K. ISBN 3540773045 9783540773047

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