Computational Chemistry and Molecular Modeling Principles and Applications /

• Κύριοι συγγραφείς: Ramachandran, K. I. (Συγγραφέας), Gopakumar, Deepa (Συγγραφέας), Namboori, Krishnan (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Berlin, Heidelberg : Springer Berlin Heidelberg, 2008.
• Θέματα: Chemistry.; Chemoinformatics.; Chemometrics.; Physical chemistry.; Chemistry, Physical and theoretical.; Theoretical and Computational Chemistry.; Computer Applications in Chemistry.; Math. Applications in Chemistry.; Physical 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. 

 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.