Computational Chemistry Workbook: Learning Through Examples

The only text with a practical approach to theoretical chemistry and the fundamentals of computational chemistry, this book is universal in that it is not limited to a particular computer code or program. The experienced authors have successfully used these labs for several courses and adopt here an excellent didactic approach, clearly explaining the underlying theory before providing practical examples for students to test on their own computers. This edition is revised and updated with approximately 15% new content, and now includes several new problems as well as an augmented list of references to guide readers in finding material for further reading. An accompanying website contains the Linux software and all necessary programs for downloading. Aimed at advanced undergraduate, graduate, advanced bachelor and masters students taking a physical chemistry, a computational chemistry or a theoretical chemistry course, as well as at university teachers designing teaching labs for these courses.

About 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.