Computational chemistry


Ontology type: npg:Subject  | skos:Concept     


Concept Info

NAME

Computational chemistry

DESCRIPTION

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures and properties of molecules and materials. Computational chemistry is also used to describe the computational techniques aimed at understanding the structure and properties of molecules and materials.

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