Alan Hinchliffe

Molecular Modelling for Beginners (eBook, PDF)

• Format: PDF

Produktbeschreibung

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.

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Produktdetails

• Verlag: John Wiley & Sons
• Seitenzahl: 428
• Erscheinungstermin: 20. November 2008
• Englisch
• ISBN-13: 9780470721544
• Artikelnr.: 38209713

Autorenporträt

Alan Hinchliffe, Department of Chemistry, UMIST, Manchester, UK.

Inhaltsangabe

Preface to the Second Edition.

Preface to the First Edition.

Chapter 1: Electric charges and their properties.

Chapter 2: The Forces between Molecules.

Chapter 3: Balls on Springs.

Chapter 4: Molecular Mechanics.

Chapter 5: The Molecular Potential Energy Surface.

Chapter 6: Molecular Mechanics Examples.

Chapter 7: Sharing out the energy.

Chapter 8: Introduction 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; the QM/MM Approach.

References.

Appendix A. A Mathematical Aide-Memoire.

Appendix B. Glossary.

Appendix C. List of Symbols.

Index.

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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.

Rezensionen

"This book has been written as an introduction to molecularmodeling and is particularly useful to students new to the field.It is particularly good as a reference material as it explains manycommonly used terms and equations in a clear and concise manner."( Chromatographia , January 2010)

"A useful and comprehensive introduction to the field ofmolecular modeling for those who wish to understand the theorybehind many of the methods in use today"( Reviews , May2009)