Molecular Modelling for Beginners

Chapter 1: Electric charges and their properties. 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.