Wie wendet man Methoden der Computational Chemistry korrekt auf chemische Alltagsprobleme an? Dieser Band erläutert diese Thematik einprägsam, verständlich und leicht nachvollziehbar. Fortgeschrittene Algorithmen werden mit einem Minimum an mathematischem Formalismus erklärt, unterschiedliche Näherungsansätze in praxistauglicher Form miteinander verglichen. Ein Buch für den Praktiker, der sich schnell einen Überblick verschaffen will, welche Methoden für welches Problem angemessen sind.
Wie wendet man Methoden der Computational Chemistry korrekt auf chemische Alltagsprobleme an? Dieser Band erläutert diese Thematik einprägsam, verständlich und leicht nachvollziehbar. Fortgeschrittene Algorithmen werden mit einem Minimum an mathematischem Formalismus erklärt, unterschiedliche Näherungsansätze in praxistauglicher Form miteinander verglichen. Ein Buch für den Praktiker, der sich schnell einen Überblick verschaffen will, welche Methoden für welches Problem angemessen sind.
Best-selling author, Mila Young tackles everything with the zeal and bravado of the fairytale heroes she grew up reading about. She slays monsters, real and imaginary, like there's no tomorrow. By day she rocks a keyboard as a marketing extraordinaire. At night she battles with her mighty pen-sword, creating fairytale retellings, and sexy ever after tales.¿
Inhaltsangabe
PREFACE xvii ACKNOWLEDGMENTS xxi SYMBOLS USED IN THIS BOOK xxiii 1. Introduction 1 Part I. BASIC TOPICS 5 2. Fundamental Principles 7 3. Ab initio Methods 19 4. Semiempirical Methods 32 5. Density Functional Theory 42 6. Molecular Mechanics 49 7. Molecular Dynamics and Monte Carlo Simulations 60 8. Predicting Molecular Geometry 67 9. Constructing a Z-Matrix 73 10. Using Existing Basis Sets 78 11. Molecular Vibrations 92 12. Population Analysis 99 13. Other Chemical Properties 107 14. The Importance of Symmetry 125 15. Efficient Use of Computer Resources 128 16. How to Conduct a Computational Research Project 135 Part II. ADVANCED TOPICS 145 17. Finding Transition Structures 147 18. Reaction Coordinates 159 19. Reaction Rates 164 20. Potential Energy Surfaces 173 21. Conformation Searching 179 22. Fixing Self-Consistent Field Convergence Problems 193 23. QM/MM 198 24. Solvation 206 25. Electronic Excited States 216 26. Size Consistency 223 27. Spin Contamination 227 28. Basis Set Customization 231 29. Force Field Customization 239 30. Structure-Property Relationships 243 31. Computing NMR Chemical Shifts 252 32. Nonlinear Optical Properties 256 33. Relativistic Effects 261 34. Band Structures 266 35. Mesoscale Methods 273 36. Synthesis Route Prediction 277 Part III. APPLICATIONS 281 37. The Computational Chemist's View of the Periodic Table 283 38. Biomolecules 296 39. Simulating Liquids 302 40. Polymers 307 41. Solids and Surfaces 318 Appendix. Software Packages 322 GLOSSARY 360 Bibliography 370 INDEX 371
PREFACE xvii ACKNOWLEDGMENTS xxi SYMBOLS USED IN THIS BOOK xxiii 1. Introduction 1 Part I. BASIC TOPICS 5 2. Fundamental Principles 7 3. Ab initio Methods 19 4. Semiempirical Methods 32 5. Density Functional Theory 42 6. Molecular Mechanics 49 7. Molecular Dynamics and Monte Carlo Simulations 60 8. Predicting Molecular Geometry 67 9. Constructing a Z-Matrix 73 10. Using Existing Basis Sets 78 11. Molecular Vibrations 92 12. Population Analysis 99 13. Other Chemical Properties 107 14. The Importance of Symmetry 125 15. Efficient Use of Computer Resources 128 16. How to Conduct a Computational Research Project 135 Part II. ADVANCED TOPICS 145 17. Finding Transition Structures 147 18. Reaction Coordinates 159 19. Reaction Rates 164 20. Potential Energy Surfaces 173 21. Conformation Searching 179 22. Fixing Self-Consistent Field Convergence Problems 193 23. QM/MM 198 24. Solvation 206 25. Electronic Excited States 216 26. Size Consistency 223 27. Spin Contamination 227 28. Basis Set Customization 231 29. Force Field Customization 239 30. Structure-Property Relationships 243 31. Computing NMR Chemical Shifts 252 32. Nonlinear Optical Properties 256 33. Relativistic Effects 261 34. Band Structures 266 35. Mesoscale Methods 273 36. Synthesis Route Prediction 277 Part III. APPLICATIONS 281 37. The Computational Chemist's View of the Periodic Table 283 38. Biomolecules 296 39. Simulating Liquids 302 40. Polymers 307 41. Solids and Surfaces 318 Appendix. Software Packages 322 GLOSSARY 360 Bibliography 370 INDEX 371
Rezensionen
"...could be read cover to cover, providing...important insights...could serve as an excellent reference volume...both researchers and students would find it valuable.... I would consider it essential to have on the shelf..." (Journal of the American Chemical Society, Vol. 123, No. 41, 2001) "...offers a research guide rather than a primary text...students might find some of the material useful...explains to chemists how to use computational techniques to address real-world research problems." (SciTech Book News, Vol. 25, No. 4, December 2001) "If you're looking for an aggregation of what's out there, and a starting point for further reading or research, then this book does a pretty good job." (Chemweb - Alchemist, 11 February 2002)
"...offers a research guide rather than a primary text...students might find some of the material useful...explains to chemists how to use computational techniques to address real-world research problems." (SciTech Book News, Vol. 25, No. 4, December 2001) "If you're looking for an aggregation of what's out there, and a starting point for further reading or research, then this book does a pretty good job." (Chemweb - Alchemist, 11 February 2002)
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