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Computational Chemistry and Molecular Modeling [electronic resource] :Principles and Applications / by K. I. Ramachandran, Deepa Gopakumar, Krishnan Namboori.

by Ramachandran, K. I [author.]; Gopakumar, Deepa [author.]; Namboori, Krishnan [author.]; SpringerLink (Online service).
Material type: materialTypeLabelBookPublisher: Berlin, Heidelberg : Springer Berlin Heidelberg, 2008.Description: xxi, 397 online resource.ISBN: 9783540773047.Subject(s): Chemistry | Chemistry -- Mathematics | Chemistry, Physical organic | Chemistry | Theoretical and Computational Chemistry | Computer Applications in Chemistry | Math. Applications in Chemistry | Physical ChemistryDDC classification: 541.2 Online resources: Click here to access online
Contents:
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.
In: Springer eBooksSummary: 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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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.

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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