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

Ramachandran, K.I.
Contributor(s): Deepa, G | Namboori, K.
Material type: materialTypeLabelBook; Format: print Publisher: Berlin : Springer, 2008Description: XXI, 397 p. ; 24 cm.ISBN: 3-540-77302-9.Subject(s): Química computacional | Química -- Proceso de datos | Química -- Programas de ordenador
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Monografías 02. BIBLIOTECA CAMPUS PUERTO REAL
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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. 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

Índice: Introduction.- Symmetry and Point Groups.- Quantum Mechanics.- Hückel Molecular Orbital Theory.- Hartree Fock Theory.- Basis Sets.- Semi-Empirical Methods.- Ab-initio Methods.- 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.

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