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Computational Chemistry Workbook: Learning Through Examples / Edition 1

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Overview

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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Editorial Reviews

From the Publisher
"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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Product Details

  • ISBN-13: 9783527324422
  • Publisher: Wiley
  • Publication date: 11/10/2009
  • Edition description: Workbook
  • Edition number: 1
  • Pages: 250
  • Product dimensions: 6.70 (w) x 9.40 (h) x 0.60 (d)

Meet the Author

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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Table of Contents

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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