Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

David Young

ISBN: 9788126572038

408 pages

Exclusively distributed by Mehul Book Sales

 

Description

David Young is Supercomputer Analyst at Auburn University, and provides technical support to chemists who use the Alabama Supercomputer Center. He is a young PhD computational chemist with considerable knowledge of chemistry, computational mathematics, and computer programming. This book proposal is the result of my invitation to him, after I saw some very nice text he had posted as tutorials in computational techniques for chemists. There currently is no practical book that is geared to the research chemist with limited theoretical background, who uses computational software packages as "black boxes" for problem solving. Young's book could meet this need, and could be marketed to virtually every group of experimental chemists.

Preface

Acknowledgments

Symbols Used in This Book

 

1. Introduction  

 

Part I. Basic Topics

2. Fundamental Principles  

3. Ab initio Methods

4. Semiempirical Methods

5. Density Functional Theory

6. Molecular Mechanics

7. Molecular Dynamics and Monte Carlo Simulations

8. Predicting Molecular Geometry

9. Constructing a Z-Matrix

10. Using Existing Basis Sets

11. Molecular Vibrations

12. Population Analysis

13. Other Chemical Properties

14. The Importance of Symmetry

15. Efficient Use of Computer Resources

16. How to Conduct a Computational Research Project

 

Part II. Advanced Topics

17. Finding Transition Structures

18. Reaction Coordinates

19. Reaction Rates

20. Potential Energy Surfaces

21. Conformation Searching

22. Fixing Self-Consistent Field Convergence Problems

23. QM/MM

24. Solvation

25. Electronic Excited States

26. Size Consistency

27. Spin Contamination

28. Basis Set Customization

29. Force Field Customization

30. Structure-Property Relationships

31. Computing NMR Chemical Shifts

32. Nonlinear Optical Properties

33. Relativistic Effects

34. Band Structures

35. Mesoscale Methods

36. Synthesis Route Prediction

 

Part III. Applications

37. The Computational Chemist's View of the Periodic Table

38. Biomolecules

39. Simulating Liquids

40. Polymers

41. Solids and Surfaces

 

Appendix. Software Packages

Glossary

Bibliography

Index