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Table of Contents
Using Computations in Chemical Research
Getting Started with Calculations
Geometry Optimizations
Predicting Chemical Properties
Modeling Chemistry in Solution
Studying Reaction Mechanisms
Predicting Spectra
Modeling Excited States
Advanced Modeling Techniques
The Theoretical Background
Molecule index.
Getting Started with Calculations
Geometry Optimizations
Predicting Chemical Properties
Modeling Chemistry in Solution
Studying Reaction Mechanisms
Predicting Spectra
Modeling Excited States
Advanced Modeling Techniques
The Theoretical Background
Molecule index.