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Full Description
Introduction to Computational Chemistry: Methods and Applications provides a basic discussion of computer functionality through operating systems, system administration, and programming followed by a look at key computational methods for electronic structure methods and molecular mechanics, hybrid methods, and solid-state materials. For each topic, essential non-mathematical information is provided so readers can immediately begin to effectively use computational chemistry software. Sections quickly present essential information regarding the fundamental approaches and applications in a down to earth and uncluttered manner.
This book is ideal for is upper level undergraduate and entry level graduate students completely new to the field of computational chemistry, and those with little background knowledge. It is well-suited to entry level courses at this level.
Contents
Section I. Computers
1. System administration and operating systems
2. Math Packages
3. Programming
Section II. Electronic Structure Methods
4. Basis sets
5. Molecular Orbital Methods
6. Valence Bond Methods
7. Density Functional Methods
8. Semi-empirical methods
9. Applications
10. Data analysis
Section III. Molecular Mechanics Methods
11. Force Field models
12. Applications
Section IV. Hybrid Methods
13. QM/MM
14. Empirical Valence Bond Methods
Section V. Solids and Surfaces:
15. Periodic systems
16. Applications
Section VI. Simulation Techniques
17. Molecular Dynamics Methods
18. Monte Carlo Methods
19. Applications
Section VII. Large Data Sets
20. Machine Learning
Section VIII. Resources
21. MolSSI
22. Computer resources
23. Software resources
