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Computational Chemistry Workbook

ISBN: 978-3-527-32442-2
250 pages
November 2009
Computational Chemistry Workbook (3527324429) cover image
Fills a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective, this textbook contains 16 different examples transforming the theories into applications invarious fields of chemistry. Includes a Live-CD with a bootable Linux system and all the necessary programs, while not being restricted to a particular computer code.
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INTRODUCTION
Basics of Computational Chemistry
Aim of this Book
How to use this Book
Structure of this Book
The Chapters
The Software
MOLECULAR COORDINATES AND SYMMETRY
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
VIBRATIONS OF DIATOMIC MOLECULES: THE HARMONIC APPROXIMATION
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
VIBRATIONS OF DIATOMIC MOLECULES: THE SCHRÖDINGER EQUATION
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
ATOMIC ORBITALS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
IONISATION POTENTIALS AND ELECTRON AFFINITIES OF ATOMS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
HÜCKEL MOLECULAR ORBITAL THEORY: STABILITY OF CONJUGATED CARBON PI-SYSTEMS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
HÜCKEL MOLECULAR ORBITAL THEORY: BOND ORDER, CHARGE ORDER, AND MOLECULAR ORBITALS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
GEOMETRY OPTIMIZATION OF A DIATOMIC MOLECULE
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
THE ELECTRON SPIN
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
VIBRATIONAL SPECTROSCOPY
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
VIBRATIONAL SPECTROSCOPY AND CHARACTER TABLES -
ADVANCED TOPICS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
IONISATION POTENTIAL AND ELECTRON AFFINITIES OF MOLECULES
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
THERMOCHEMISTRY
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
MOLECULAR DYNAMICS -
BASIC CONCEPTS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
MOLECULAR DYNAMICS AND BASIC THERMODYNAMICS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
MOLECULAR DYNAMICS -
SIMULATED ANNEALING
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
APPENDIX: THE COMPUTATIONAL CHEMISTRY SOFTWARE DELIVERED WITH THIS BOOK
Getting Started
A Brief Introduction to Linux
Character Tables for Chemically Important Point Groups
Computational Chemistry Software Delivered with this Book
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Thomas Heine is Associate Professor of Theoretical Physics and Theoretical Materials Science at Jacobs University Bremen. He obtained his degrees from TU Clausthal and TU Dresden, Germany. After several postdoctoral stages in Canada, UK, Italy and Switzerland he worked as assistant at the department of Physical Chemistry at TU Dresden, where he designed the theoretical chemistry lab courses. Prof. Heine has authored approximately 100 scientific publications.

Jan-Ole Joswig studied chemistry at the Universities of Hamburg, Konstanz and Edinburgh and received his diploma in 1999. He obtained his PhD from the University of Saarland (Saarbrücken) in 2003. After his post-doc period at Helsinki University of Technology he is currently a research associate at Technical University Dresden. His main research interests are properties of semiconductor and metal clusters and nanoparticles, global geometry optimization and proton transport in fuel cells.

Achim Gelessus is the head of the Computational Laboratory for Analysis, Modeling and Visualization (CLAMV) at Jacobs University Bremen, Germany. He studied chemistry at BUGH Wuppertal, Germany and University of Sussex, UK. He obtained his PhD in Theoretical Chemistry from University Zurich, Switzerland. From 1998 until 2003 he worked as a scientific computing coordinator for the Theory Group at Max Planck Institute for Polymer Research in Mainz, Germany. His current main interest are scientific computing and computer simulations.
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"The book will help instructors easily give students meaningful laboratory experiments or homework to be done with computers. Use of the workbook in courses on theoretical or computation chemistry is highly recommended". (Journal of Medicinal Chemistry, 2010)

"This book represents a refreshing attempt to empower advanced undergraduate and masters level students of chemistry to take control of their learning." (Chemistry World, December 2010)

"The book will help instructors easily give students meaningful laboratory experiments or homework to be done with computers. Use of the workbook in courses on theoretical or computation chemistry is highly recommended." (Journal of Medicinal Chemistry, 2010)

"This book represents a refreshing attempt to empower advanced undergraduate and masters level students of chemistry to take control of their learning. It is a welcome addition that complements existing learning tools". (Chemistry World, 1 October 2010)

"This workbook introduces an appropriate set of areas of computational chemistry in a practical and user-friendly manner. Heine and Gelessus (both, Jacobs Univ. Bremen, Germany) and Joswig (Technical Univ. Dresden, Germany) discuss each topic at a level accessible to a broad range of readers. A particularly strong feature of the book is the promotion of hands-on work through a CD that boots Knoppix Linux on a PC, with software (including deMon density functional software) to work with the various topics of the workbook." (CHOICE, July 2010)

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November 16, 2009
Computational Chemistry Workbook: Learning Through Examples

Wiley-VCH is pleased to announce the publication of the Computational Chemistry Workbook. This text is one-of-a-kind, providing a much-needed bridge between theory and practice in the field.

The publication of this text could not be timelier. More and more universities are offering courses in computational chemistry, which is used to interpret experimental results and to predict new properties. There is a strong link between computational chemistry and theoretical chemistry, due to computational chemistry using theories of theoretical chemistry in computer programs.

There are a growing number of students learning computational and theoretical chemistry. Filling a real gap, the Computational Chemistry Workbook is the first book to take a practical approach to theoretical chemistry and the fundamentals of computational chemistry. Students are guided through 11 selected topics of computational chemistry with a theoretical introduction, a guided demonstration example, and several hands-on tasks and discussions.

The Computational Chemistry Workbook has truly universal appeal in that it does not restrict the reader to a particular computer code or program. It comes with a CD containing a bootable Linux system (widely used in computational chemistry), and all the necessary programs to perform tasks hands-on. It also comes with the experience and recommendation of the authors, who have used it successfully on many courses.

The Computational Chemistry Workbook will be of great importance to those studying physical chemistry, computational chemistry or theoretical chemistry, as well as university teachers designing teaching labs on these courses. 

Contents
Introduction
Molecular Coordinates And Symmetry
Vibrations of Diatomic Molecules: The Harmonic Approximation
Vibrations of Diatomic Molecules: The Schrodinger Equation
Atomic Orbitals
Ionisation Potentials and Electron Affinities of Atoms
Huckel Molecular Orbital Theory: Stability of Conjugated Carbon Pi-Systems
Huckel Molecular Orbital Theory: Bond Order, Charge Order, and Molecular Orbitals
Geometry Optimization of a Diatomic Molecule
The Electron Spin
Vibrational Spectroscopy
Vibrational Spectroscopy and Character Tables -  Advanced Topics
Ionisation Potential and Electron Affinities of Molecules
Thermochemistry
Molecular Dynamics - Basic Concepts
Molecular Dynamics and Basic Thermodynamics
Molecular Dynamics - Simulated Annealing
Appendix: The Computational Chemistry Software Delivered with this Book

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