computational chemistry

https://doi.org/10.1351/goldbook.CT06952
Computational chemistry is a discipline using mathematical methods for the calculation of molecular properties or for the simulation of molecular behaviour. It also includes, e.g., synthesis planning, database searching, combinatorial library manipulation.
Source:
PAC, 1997, 69, 1137. (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1141 [Terms] [Paper]
Citation: 'computational chemistry' in IUPAC Compendium of Chemical Terminology, 3rd ed. International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. https://doi.org/10.1351/goldbook.CT06952 RIS BibTex EndNote
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Last revised: February 24, 2014