Free download Introduction to Computational Chemistry (second edition) written by Frank Jansen (Department of Chemistry, University of Southern Denmark, Odense, Denmark) and published by Wiley John and Sons, Ltd. in 2007.
According to Author; The prime focus of this book is on calculating molecular structures and (relative) energies, and less on molecular properties or dynamical aspects. In my experience, predicting structures and energetics are the main uses of computational chemistry today, although this may well change in the coming years. I have tried to include most methods that are already extensively used, together with some that I expect to become generally available in the near future. How detailed the methods are described depends partly on how practical and commonly used the methods are (both in terms of computational resources and software), and partly reflects my own limitations in terms of understanding. Although simulations (e.g. molecular dynamics) are becoming increasingly powerful tools.
Content of Introduction to Computational Chemistry
- Introduction
- Force Field Methods
- Electronic Structure Methods: Independent-Particle Models
- Electron Correlation Methods
- Basis Sets
- Density Functional Methods
- Valence Bond Methods
- Relativistic Methods
- Wave Function Analysis
- Molecular Properties
- Illustrating the Concepts
- Optimization Techniques
- Statistical Mechanics and Transition State Theory
- Simulation Techniques
- Qualitative Theories
- Mathematical Methods
- Statistics and QSAR
- Concluding Remarks
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File Size: 7.24 MB. Pages: 621
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