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.
– 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.
Table of Contents
The more than 1000 alphabetically listed entrieswill 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
