Exploring Aspects of Computational Chemistry
Concepts and Exercises

Jean-Marie Andre, David H. Mosley, Marie-Claude Andre,
Benoit Champagne, Enrico Clementi, Joseph G. Fripiat,
Laurence Leherte, Lorenzo Pisani,
Daniel P. Vercauteren, Marjan Vracko

Presses Universitaires de Namur
ISBN: 2-87037-249-3

The theoretical and computational approach to the study of molecular structure and properties plays an increasingly important role in all aspects of mainstream chemistry. The volume of "Exploring Aspects of Computational Chemistry: Concepts" gives a broad outline of the theory of several important areas of ab initio molecular and polymer quantum chemistry, and its application in chemical research. The sister volume, "Exercises", demonstrates the use of the theory in practice, through calculations carried out by hand, short programs, or available computational chemistry software. Taken together, the two volumes provide a practical introduction to computational quantum chemistry, with the emphasis on analysis and understanding, and bridging the gap between 'abstract' theory and the tendency towards 'black-box' computational codes.

Further details, tables of contents, and ordering information are available on the WWW at: http://www.chimie.fundp.ac.be/cta/eacc/eacc.html

Dr. David H. MOSLEY