Computational Chemistry and Molecular Modeling

This modern textbook provides the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields. It fills the gap between introductory level textbooks and highly specialized monographs.


The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It is the first textbook to provide 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.

Modern graduate/postgraduate textbook providing in-depth theoretical background and detailed descriptions of applications in chemistry, life sciences and engineering. Many examples, exercises and a web site support the learner (http://www.amrita.edu/cen/ccmm) First text to combine both: computational chemistry and molecular modeling Includes supplementary material: sn.pub/extras

Inhalt
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.

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