Computational Chemistry from A to Z A Concise Encyclopedia

This first mini-encyclopedia devoted to computational chemistry contains over 1,000 alphabetical entries, covering basic as well as specialized terms and concepts in a precise and concise way, including:
- mathematical foundations
- wave function- based methods
- density functional theory
- relativistic quantum mechanics
- semi-empirical and force-field methods
- population analysis tools
- cheminformatics.
A quick and handy reference.

Michael Bühl is Professor for Computational Chemistry at the University of St. Andrews, Scotland. Having obtained his academic degrees from the University of Erlangen-Nürnberg, Germany, he spent most of his academic career at the University of Zurich, Switzerland, and the Max-Planck Institute of Coal Research in Mülheim (Ruhr), Germany. He is the author of over 180 scientific publications in the area of computational quantum chemistry, and is a Liebig and Heisenberg fellow from the Fonds der chemischen Industrie and Deutsche Forschungsgemeinschaft, respectively.

Maciej Gutowski leads the Theory, Modelling and Simulations section at the Chemistry Department of Heriot-Watt University, Edinburgh, UK. Having obtained his PhD and habilitation degrees from the University of Warsaw and Gdansk, respectively, he spent most of his career at the Pacific Northwest National Laboratory, USA. Professor Gutowski has authored over 140 scientific publications and has received numerous scientific awards from the Ministry of Science and Education and from the President of the Republic of Poland.

Dr John Mitchell has recently been appointed to a Readership at the University of St Andrews. He has a Ph.D. in Theoretical Chemistry from Cambridge, and returned there from University College London in 2000, taking up a Lectureship in the Unilever Centre for Molecular Science Informatics. His recent research has centred on the interface between chemistry and biology and has used computational techniques to address a diversity of problems. His group has worked extensively on the prediction of molecular properties such as melting point and solubility from chemical structure, using both Informatics and Theoretical Chemistry methodologies. They also use computational methods to study enzyme reaction mechanisms.

Markus Reiher was born in Paderborn (Westphalia) and obtained his PhD in Theoretical Chemistry in the group of Juergen Hinze. He completed his habilitation in theoretical chemistry at the University of Erlangen-Nuremberg in the group of Bernd Artur Hess. He was Privatdozent at the University of Bonn and then moved to the University of Jena as a Professor for Physical Chemistry. Since the beginning of 2006 he has been Professor for Theoretical Chemistry at ETH Zurich. Markus Reiher's research interests are diverse and cover many topics in molecular physics and chemistry.

The more than 1000 alphabetically listed entries
will cover topics such as:
- mathematical foundations (e.g. "operator", "functional")
- wavefunction- based methods (e.g. "Hartree-Fock", "CCSD(T)")
- density functional theory (e.g. "B3LYP")
- relativistic quantum mechanics (e.g. "spin-orbit coupling")
- semi-empirical and force-field methods (e.g. "orthogonalization correction", "UFF")
- population analysis tools (e.g. "atoms in molecules")
- cheminformatics