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Computational Chemistry Workbook

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Contents:
- Molecular Coordinates and Symmetry
- Vibrations of Diatomic Molecules: The Harmonic Approximation
- Vibrations of Diatomic Molecules: The Schrödinger Equation
- Atomic Orbitals
- Ionisation Potentials and Electron Affinities of Atoms
- Hückel Molecular Orbital Theory: Stability of Conjugated Carbon Pi Systems
- Hückel Molecular Orbital Theory: Bond Order, Charge Order, and Molecular Orbitals
- Geometry Optimization of a Diatomic Molecule
- The Electron Spin
- Vibrational Spectroscopy
- Vibrational Spectroscopy and Character Tables – Advanced Topics
- Ionisation Potential and Electron Affinities of Molecules
- Thermochemistry
- Molecular Dynamics – Basic Concepts
- Molecular Dynamics and Basic Thermodynamics
- Molecular Dynamics – Simulated Annealing
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