
Introduction to Computational Chemistry
Methods and Applications
- 1st Edition - May 1, 2026
- Imprint: Elsevier Science
- Authors: John M. Galbraith, T. Daniel Crawford
- Language: English
- Paperback ISBN:9 7 8 - 0 - 4 4 3 - 2 9 9 2 1 - 6
- eBook ISBN:9 7 8 - 0 - 4 4 3 - 2 9 9 2 2 - 3
Introduction to Computational Chemistry provides a foundational, introductory overview of this critical and important field designed to give students a clear and supportive… Read more
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- Provides upper level undergraduate and entry level graduate students with a basic knowledge of computational chemistry methods in a straightforward, non-mathematical format that asks: what are their differences, what do they do, what are their strengths, and what are their limitations?
- Represents a clear and helpful pathway the best and most useful computational chemistry resources by showing the reader how to access them, including software repositories, user groups, and online forums
- Also explores the way computational chemists think from historical, ethical, and sociological perspectives
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
- Edition: 1
- Published: May 1, 2026
- Imprint: Elsevier Science
- Language: English
JG
John M. Galbraith
John M. Galbraith is a Computational Chemist with more than 30 years’ experience in molecular orbital and valence bond theory calculations of small molecules. He has 20+ years teaching undergraduate courses in Computational, Physical, Inorganic, and General Chemistry. He is currently an Associate Professor of Chemistry at the Department of Chemistry, Biochemistry, and Physics,
Marist University, USA.TC
T. Daniel Crawford
T. Daniel Crawford is University Distinguished Professor of Chemistry at Virginia Tech, USA and the Director of the Molecular Sciences Software Institute in Blacksburg, Virginia. He received his bachelor's degree in 1992 from Duke University and his Ph.D. in 1996 from the University of Georgia, working with Prof. Fritz Schaefer. His research focuses on quantum chemical models of molecular properties, particularly the spectroscopic responses of chiral compounds. He is a Fellow of the American Chemical Society and the winner of 2010 Dirac Medal of the World Association of Theoretical and Computational Chemists.