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Computational Chemistry and Molecular Modeling Principles and Applications /

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...

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Main Authors: Ramachandran, K. I. (Author, http://id.loc.gov/vocabulary/relators/aut), Deepa, Gopakumar. (http://id.loc.gov/vocabulary/relators/aut), Namboori, Krishnan. (http://id.loc.gov/vocabulary/relators/aut)
Corporate Author: SpringerLink (Online service)
Language:English
Published: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2008.
Edition:1st ed. 2008.
Subjects:
Chemistry, Physical and theoretical.
Chemoinformatics.
Chemometrics.
Physical chemistry.
Theoretical and Computational Chemistry.
Computer Applications in Chemistry.
Math. Applications in Chemistry.
Physical Chemistry.
Online Access:https://doi.org/10.1007/978-3-540-77304-7
Table of 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.

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