Molecular Modelling for Beginners
2. Auflage Oktober 2008
428 Seiten, Softcover
Praktikerbuch
Kurzbeschreibung
Die Überarbeitung des erfolgreichen Lehrbuchs hat seine Handhabbarkeit weiter verbessert. Im Sinne der Studierenden verzichtet der Autor auf zu viel Mathematik zugunsten von noch mehr praktischen Anwendungsmöglichkeiten, Illustrationen und wirklichkeitsnahen Beispielen.
* A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry.
* Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions
* Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs.
* Revised with changes in emphasis and presentation to appeal to the modern student.
Chapter 2: The Forces between Molecules.
Chapter 3: Balls on Springs.
Chapter 4: Molecular Mechanics (MM).
Chapter 5: The Molecular Potential Energy Surface (PES).
Chapter 6: Molecular Mechanics Examples.
Chapter 7: Sharing out the energy.
Chapter 8: Quick guide to Statistical Thermodynamics.
Chapter 9: Monte Carlo Simulations.
Chapter 10: Molecular Dynamics.
Chapter 11: Introduction to quantum modeling.
Chapter 12: Quantum Gases.
Chapter 13: One-electron atoms.
Chapter 14: The orbital model.
Chapter 15: Simple molecules..
Chapter 16: The HF-LCAO model.
Chapter17: HF-LCAO examples.
Chapter 18: Semiempirical models.
Chapter 19: Electron Correlation.
Chapter 20: Density functional theory and the Kohn-Sham LCAO equations.
Chapter 21: Accurate thermodynamic properties; the Gn models.
Chapter 22: Transition states.
Chapter 23: Dealing with the Solvent.
Chapter 24: Hybrid Models.
04705160893ENList of contributors.
Preface.
Part I Developing crime mapping.
1 Developing geographical information systems and crime mapping tools in New Zealand (Andy Gilmour and Jill Barclay).
2 An analytical technique for addressing geographical referencing difficulties and monitoring crimes in Rio de Janeiro, Brazil (Ana Paula Mendes de Miranda and Marcus Ferreira).
3 Methods for implementing crime mapping within a large law enforcement agency: experiences from Victoria, Australia (Timothy Mashford).
4 Automating briefings for police officers (Tom Casady).
Part II Geographical investigative analysis.
5 Geographic profiling analysis: principles, methods and applications (D. Kim Rossmo and Lorie Velarde).
6 Geographic profiling in an operational setting: the challenges and practical considerations, with reference to a series of sexual assaults in Bath, England (Clare Daniell).
7 The Hammer Gang: an exercise in the spatial analysis of an armed robbery series using the probability grid method (Chris Overall and Gregory Day).
8 'Rolling the Dice': the arrest of Roosevelt Erving in Lincoln, Nebraska (Tom Casady).
Part III Neighbourhood analysis.
9 The strategic allocation of resources to effectively implement Neighbourhood Policing and the Community Safety Plan (Alice O'Neill).
10 Priority neighbourhoods and the Vulnerable Localities Index in Wigan - a strategic partnership approach to crime reduction (Ian Bullen).
11 Reducing re-offending in local communities: geographical information system based strategic analysis of Greater Manchester's offenders (David Ottiwell).
Part IV Integrating visual audits and survey data into crime mapping.
12 Community Safety Mapping Online System: mapping reassurance using survey data (Steven Rose).
13 Mapping the fear of crime - a micro-approach in Merton, London (Chris Williams).
14 NightVision - visual auditing of night-time economy related incidents in Bath and North-East Somerset (Jon Poole).
Part V New techniques.
15 The near-repeat burglary phenomenon (Derek Johnson).
16 Simulating crime to inform theory and practice (Elizabeth Groff).
17 A crime mapping technique for assessing vulnerable targets for terrorism in local communities (Rachel Boba).
18 Interactive Offender Profiling System (IOPS) (David Canter and Donna Youngs).
Index.
