Download Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems
Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems book pdf by David Young. A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry.
This book supplies the expert advice and guidance needed to confidently choose and successfully apply the correct computational chemistry techniques and Molecular Dynamics and Monte Carlo Simulations to an array of real-world scientific problems. Computational chemist David Young provides clear-cut descriptions and step-by-step instructions for solving technical problems. He explores basic techniques in the field with a focus on their relative strengths and limitations. In addition, Young treats a range of advanced techniques from an easy-to-understand, nonmathematical standpoint, including transition structures, reaction coordinates, reaction rates, convergence problems, QM/MM, solvation, nonlinear optical properties, relativistic effects, mesoscale methods, and more.
Table of contents
- 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
eBook details
- Author (s): David Young
- Publication year: 2012
- Publisher: Wiley
- Language: English
- ISBN: 0471333689, 9780471333685, 0470880082, 9780470880081
- Number of pages: 434
- Book format: PDF
- File size: 2 MB
