Computational chemistry and molecular modeling: principles and applications/
Ramachandran, K. I.
Computational chemistry and molecular modeling: principles and applications/ K.I. Ramachandran, G. Deepa, K. Namboori. - Berlin : Springer, c2008. - xxi, 397 p. : ill. (some col.) ; 25 cm.
"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.
Introduction -- Symmetry and Point Groups -- Quantum Mechanics: A Brief Introduction -- Huckel Molecular Orbital Theory -- Hartree-Fock Theory -- Basis Sets -- Semiempirical Methods -- Ab Initio Method -- Density Functional Theory -- Reduced Density Matrix -- Molecular Mechanics -- Modeling of Molecules Through Computational Methods -- High Performance Computing -- Research in Computational Chemistry and Molecular Modeling -- Basic Mathematics for Computational Chemistry -- Operators -- Huckel MO Heteroatom Parameters -- Using Microsoft Excel to Balance Chemical Equations -- Simultaneous Spectrophotometric Analysis -- Bond Enthalpy of Hydrocarbons -- Graphing Chemical Analysis Data -- Titration Data Plotting -- Curve Fitting in Chemistry -- Solvation of Potassium Fluoride -- Partial Molal Volume of ZnCl[subscript 2]. 1. 2. 3. 4. 5. 6. 7. 8. 9. 10. 11. 12. 13. 14. 15. A. B. C. D. E. F. G. H. I. J.
9783540773023 (hbk. : alk. paper) 3540773029 (hbk. : alk. paper)
Chemistry, Physical and theoretical--Data processing.
Molecules--Models--Computer simulation.
541.22 / RAM/C
Computational chemistry and molecular modeling: principles and applications/ K.I. Ramachandran, G. Deepa, K. Namboori. - Berlin : Springer, c2008. - xxi, 397 p. : ill. (some col.) ; 25 cm.
"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.
Introduction -- Symmetry and Point Groups -- Quantum Mechanics: A Brief Introduction -- Huckel Molecular Orbital Theory -- Hartree-Fock Theory -- Basis Sets -- Semiempirical Methods -- Ab Initio Method -- Density Functional Theory -- Reduced Density Matrix -- Molecular Mechanics -- Modeling of Molecules Through Computational Methods -- High Performance Computing -- Research in Computational Chemistry and Molecular Modeling -- Basic Mathematics for Computational Chemistry -- Operators -- Huckel MO Heteroatom Parameters -- Using Microsoft Excel to Balance Chemical Equations -- Simultaneous Spectrophotometric Analysis -- Bond Enthalpy of Hydrocarbons -- Graphing Chemical Analysis Data -- Titration Data Plotting -- Curve Fitting in Chemistry -- Solvation of Potassium Fluoride -- Partial Molal Volume of ZnCl[subscript 2]. 1. 2. 3. 4. 5. 6. 7. 8. 9. 10. 11. 12. 13. 14. 15. A. B. C. D. E. F. G. H. I. J.
9783540773023 (hbk. : alk. paper) 3540773029 (hbk. : alk. paper)
Chemistry, Physical and theoretical--Data processing.
Molecules--Models--Computer simulation.
541.22 / RAM/C