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Computational Chemistry Workbook: Learning Through Examples


Description: The book is addressed to later undergraduate, graduate, later Bachelor and Masters students taking a physical chemistry, a computational chemistry or a theoretical chemistry course and university teachers designing teaching labs at these courses. The students are guided through 11 selected topics of computational chemistry with a theoretical introduction, a guided demonstration example, several hands-on tasks and discussions. With the book, a CD is distributed, which contains example software enabling the reader to perform the hand-on tasks. The book is, however, written in a general way, so various other computer programs can also be used at convenience of the reader.

Fills a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective, this textbook contains 11 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.


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 SCHRODINGER 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

HUCKEL MOLECULAR ORBITAL THEORY: STABILITY OF CONJUGATED CARBON PI-SYSTEMS
- Aim
- Theoretical Background
- Demonstration
- Problems
- Review and Summary

HUCKEL 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


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 (Saarbrucken) 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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