David Young

Computational Chemistry

A Practical Guide for Applying Techniques to Real World Problems

• Gebundenes Buch

Produktbeschreibung

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.

Produktdetails

• A Wiley-Interscience Publication
• Verlag: Wiley & Sons
• 1. Auflage
• Seitenzahl: 408
• Erscheinungstermin: 5. März 2001
• Englisch
• Abmessung: 240mm x 161mm x 26mm
• Gewicht: 682g
• ISBN-13: 9780471333685
• ISBN-10: 0471333689
• Artikelnr.: 09638507

Autorenporträt

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. 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.

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)