Livre:Essentials of Computational Chemistry: Theories and Models-Christopher J. Cramer-2004-pdf

Livre:Essentials of Computational Chemistry: Theories and Models-Christopher J. Cramer-2004-pdf
 
 Livre:Essentials of Computational Chemistry: Theories and Models-Christopher J. Cramer-2004-pdf

Présentation du livre   


Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

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 What are Theory, Computation, and Modeling?

Molecular Mechanics

Simulations of Molecular Ensembles

Foundations of Molecular Orbital Theory

Semiempirical Implementations of Molecular Orbital Theory

Ab Initio Implementations of Hartree–Fock Molecular Orbital
Theory

Including Electron Correlation in Molecular Orbital Theory

Density Functional Theory

Charge Distribution and Spectroscopic Properties

 Thermodynamic Properties

Implicit Models for Condensed Phases

Explicit Models for Condensed Phases

Hybrid Quantal/Classical Models

Excited Electronic States

Adiabatic Reaction Dynamics

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