Introduction to Computational Chemistry
Methods and Applications

By (author) John M. Galbraith,T. Daniel Crawford

ISBN13: 9780443299216

Imprint: Elsevier - Health Sciences Division

Publisher: Elsevier - Health Sciences Division

Format: Paperback / softback

Published: 01/05/2026

Availability: Not yet available

Description
Introduction to Computational Chemistry provides a foundational, introductory overview of this critical and important field designed to give students a clear and supportive pathway. It is intended to be a non-mathematics heavy introduction to the methods used in computational chemistry, together with information about how HPC-style computers are set up and utilized for performing calculations. It also provides novel insight into the computational chemist mentality: sometimes, the way computational chemists operate can seem strange to someone not yet immersed in the field. The book starts with a basic discussion of computer functionality through operating systems, system administration, and programming followed by a look at the key computational methods for electronic structure methods and molecular mechanics, hybrid methods, and solid-state materials. For each subject, essential non-mathematical information is first provided so that the reader can immediately begin to effectively use computational chemistry software. This introductory material is followed by a section that provides more theoretical information and then references for the reader wishing to go much deeper. Often this type of book overloads the reader with too much information; this one is set up in such a way as to quickly present essential information regarding the fundamental approaches and applications of computational chemistry to beginners in a down to earth and uncluttered manner, while providing the means and resources for more advanced readers to explore further. Introduction to Computational Chemistry is written primarily for upper level undergraduate and entry level graduate students completely new to the field of computational chemistry, with little background knowledge; the book is well suited to entry level courses at this level.
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
  • Physical chemistry
  • Quantum & theoretical chemistry
  • Tertiary Education (US: College)
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List Price: £121.99