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Computational Chemistry

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Cover of 'Computational Chemistry'

Table of Contents

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    Book Overview
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    Chapter 1 An Outline of What Computational Chemistry Is All About
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    Chapter 2 The Concept of the Potential Energy Surface
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    Chapter 3 Molecular Mechanics
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    Chapter 4 Introduction to Quantum Mechanics in Computational Chemistry
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    Chapter 5 Ab initio Calculations
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    Chapter 6 Semiempirical Calculations
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    Chapter 7 Density Functional Calculations
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    Chapter 8 Some “Special” Topics: Solvation, Singlet Diradicals, A Note on Heavy Atoms and Transition Metals
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    Chapter 9 Selected Literature Highlights, Books, Websites, Software and Hardware
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