John Wiley & Sons Introduction to Computational Chemistry Cover Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamen.. Product #: 978-1-118-82599-0 Regular price: $78.41 $78.41 Auf Lager

Introduction to Computational Chemistry

Jensen, Frank

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3. Auflage Februar 2017
664 Seiten, Softcover
Wiley & Sons Ltd

ISBN: 978-1-118-82599-0
John Wiley & Sons

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Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics:

* Polarizable force fields
* Tight-binding DFT
* More extensive DFT functionals, excited states and time dependent molecular properties
* Accelerated Molecular Dynamics methods
* Tensor decomposition methods
* Cluster analysis
* Reduced scaling and reduced prefactor methods

Preface to the First Edition

Preface to the Second Edition

Preface to the Third Edition

1. Introduction

2. Force Field Methods

3. Hartree-Fock Theory

4. Electron Correlation Methods

5. Basis Sets

6. Density Functional Methods

7. Semi-Empirical Methods

8. Valence Bond Methods

9. Relativistic Methods

10. Wave Function Analysis

11. Molecular Properties

12. Illustrating the Concepts

13. Optimization Techniques

14. Statistical Mechanics and Transition State Theory

15. Simulation Techniques

16. Qualitative Theories

17. Mathematical Methods

18. Statistics and QSAR

19. Concluding Remarks

Appendix A

Appendix B

Appendix C

Appendix D

Appendix E