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Problem Solving in Computational Molecular Science

Overview of attention for book
Cover of 'Problem Solving in Computational Molecular Science'

Table of Contents

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    Book Overview
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    Chapter 1 Molecular Properties in Different Environments
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    Chapter 2 Quantum-Chemical Models
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    Chapter 3 Practical Ab Initio Methods for Molecular Electronic Structure Studies. I. An Overview
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    Chapter 4 Practical Ab Initio Methods for Molecular Electronic Structure Studies. II. Finite Basis Sets and the Algebraic Approximation
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    Chapter 5 Practical AB Initio Methods for Molecular Electronic Structure Studies. III. Molecular Integrals Over Gaussian-Type Functions
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    Chapter 6 Practical Ab Initio Methods for Molecular Electronic Structure Studies. IV. Relativistic Many-Body Perturbation Theory
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    Chapter 7 Models for Simulating Molecular Properties in Condensed Systems
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    Chapter 8 On Calculating the Electronic Spectroscopy of Very Large Molecules
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    Chapter 9 Fine and Hyperfine Structure
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    Chapter 10 Molecular Properties and Spectra in Solution
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    Chapter 11 Molecular Simulation – A Primer
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    Chapter 12 Chemical Reactions in Bulk and on Surfaces
Attention for Chapter 4: Practical Ab Initio Methods for Molecular Electronic Structure Studies. II. Finite Basis Sets and the Algebraic Approximation
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