Computational Chemistry from a to Z : A Concise Encyclopedia

Bühl, Michael/ Gutowski, Maciej/ Mitchell, John B. O.

Wiley-VCH Verlag GmbH（2021/10発売）

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製本 Hardcover:ハードカバー版／ページ数 300 p.
言語 ENG
商品コード 9783527327089

Full Description

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.

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