A Beginner's Guide to Computational Chemistry

Methods and Applications

AvJohn M. Galbraith,T. Daniel Crawford

Häftad, Engelska, 2027

Del i serien Theoretical and Computational Chemistry

1 495 kr

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Beskrivning

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.

Provides upper level undergraduate and entry level graduate students with a basic knowledge of computational chemistry methods in a straightforward, non-mathematical format
Highlights the best and most useful computational chemistry, showing the reader how to access them, including software repositories, user groups, and online forums
Explores the way computational chemists think from historical, ethical, and sociological perspectives

Produktinformation

Utgivningsdatum:2027-02-01
Mått:191 x 235 x undefined mm
Format:Häftad
Språk:Engelska
Serie:Theoretical and Computational Chemistry
Antal sidor:456
Förlag:Elsevier Science
ISBN:9780443299216

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Kemi inom Naturvetenskap och teknik
Fysikalisk kemi inom Naturvetenskap och teknik
Affärsapplikationer inom Data och IT

Mer om författaren

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. 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.

Innehållsförteckning

Section I. Computers1. System administration and operating systems2. Math Packages3. ProgrammingSection II. Electronic Structure Methods4. Basis sets5. Molecular Orbital Methods6. Valence Bond Methods7. Density Functional Methods8. Semi-empirical methods9. Applications10. Data analysisSection III. Molecular Mechanics Methods11. Force Field models12. ApplicationsSection IV. Hybrid Methods13. QM/MM14. Empirical Valence Bond MethodsSection V. Solids and Surfaces:15. Periodic systems16. ApplicationsSection VI. Simulation Techniques17. Molecular Dynamics Methods18. Monte Carlo Methods19. ApplicationsSection VII. Large Data Sets 20. Machine LearningSection VIII. Resources 21. MolSSI22. Computer resources23. Software resources

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