Computational chemistry and molecular modeling: principles and applications/ K.I. Ramachandran, G. Deepa, K. Namboori.
Material type:
TextPublication details: Berlin : Springer, c2008Description: xxi, 397 p. : ill. (some col.) ; 25 cmISBN: 9783540773023 (hbk. : alk. paper); 3540773029 (hbk. : alk. paper)Subject(s): Chemistry, Physical and theoretical -- Data processing | Molecules -- Models -- Computer simulationDDC classification: 541.22 | Item type | Current library | Call number | Status | Date due | Barcode | Item holds |
|---|---|---|---|---|---|---|
General Books
|
Central Library, Sikkim University General Book Section | 541.22 RAM/C (Browse shelf(Opens below)) | Available | P22364 |
"An exclusive URL (http://www.amrita.edu/cen/ccmm/) for this book with the required support materials has been provided for readers ..."--Preface.
Includes bibliographical references and index.
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].
There are no comments on this title.