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]