Titlebook: Computational Chemistry; Introduction to the Errol G. Lewars Textbook 20163rd edition Springer International Publishing Switzerland 2016 A

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Errol G. LewarsWell regarded textbook with numerous questions and answers.Places concepts and procedures in a historical context; this makes it much easier to appreciate their significance.Shows in detail the use of

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Non-Rigidity in Heptacoordinate Complexesnzyme. It is used to investigate the properties of solids (e.g. plastics) in materials science, and to study catalysis in reactions important in the lab and in industry. It does not replace experiment, which remains the final arbiter of truth about Nature.

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Cytochrome Oxidase in Energy Transductionnic synthesis now makes use of MM, which enables chemists to estimate which products are likely to be favored in a reaction and to devise realistic routes to a target molecule. In molecular . MM is often used to generate the forces acting on molecules and hence to calculate their motions.

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Geneviève Brandeis,Claude Jaupartnd the Schr?dinger wave-mechanical atom are discussed. Hybridization, wavefunctions, matrices and determinants and other basic concepts are explained. For obtaining eigenvectors and eigenvalues from the secular equations the elegant and simple matrix diagonalization method is explained and used. All the necessary mathematics for this is explained.

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https://doi.org/10.1007/978-94-009-3587-7hn-Sham equations can be derived, analogously to the Hartree-Fock equations. Finding good functionals is the main problem in DFT. Various levels of DFT and kinds of functionals are discussed. The mutually related concepts of electronic chemical potential, electronegativity, hardness, softness, and the Fukui function are discussed.

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The Concept of the Potential Energy Surface,to focus on the electronic energy and add in the nuclear repulsion energy later; this third point, very important in practical molecular computations, is elaborated on in Chap. .. Geometry optimization and the nature of transition states are explained.