Description
Wie wendet man Methoden der Computational Chemistry korrekt auf chemische Alltagsprobleme an? Dieser Band erlutert diese Thematik einprgsam, verstndlich und leicht nachvollziehbar. Fortgeschrittene Algorithmen werden mit einem Minimum an mathematischem Formalismus erklrt, unterschiedliche Nherungsanstze in praxistauglicher Form miteinander verglichen. Ein Buch fr den Praktiker, der sich schnell einen berblick verschaffen will, welche Methoden fr 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. In her spare time, she loves pretending she’s a mighty warrior, walks on the beach with her dogs, cuddling up with her cats, and devouring every fantasy tale she can get her pinkies on. Preface. Acknowledgments. Symbols Used in This Book. Introduction. BASIC TOPICS. Fundamental Principles. Ab initio Methods. Semiempirical Methods. Density Functional Theory. Molecular Mechanics. Molecular Dynamics and Monte Carlo Simulations. Predicting Molecular Geometry. Constructing a Z-Matrix. Using Existing Basis Sets. Molecular Vibrations. Population Analysis. Other Chemical Properties. The Importance of Symmetry. Efficient Use of Computer Resources. How to Conduct a Computational Research Project. ADVANCED TOPICS. Finding Transition Structures. Reaction Coordinates. Reaction Rates. Potential Energy Surfaces. Conformation Searching. Fixing Self-Consistent Field Convergence Problems. QM/MM. Solvation. Electronic Excited States. Size Consistency. Spin Contamination. Basis Set Customization. Force Field Customization. Structure–Property Relationships. Computing NMR Chemical Shifts. Nonlinear Optical Properties. Relativistic Effects. Band Structures. Mesoscale Methods. Synthesis Route Prediction. APPLICATIONS. The Computational Chemist’s View of the Periodic Table. Biomolecules. Simulating Liquids. Polymers. Solids and Surfaces. Appendix: Software Packages. Appendix 1: Integrated Packages. Appendix 2: Ab initio and DFT Software. Appendix 3: Semiempirical Software. Appendix 4: Molecular Mechanics/Molecular Dynamics/Monte Carlo Software. Appendix 5: Graphics Packages. Apendix 6: Special-purpose Programs. Glossary. Bibliography. Index.
