Since 2021, aggregated from related topics
Computational chemistry is a branch of chemistry that uses computer simulations and modeling to understand and predict the behavior of chemical systems. It involves the use of mathematical algorithms and theoretical models to study the structure, properties, and reactivity of molecules and materials. Computational chemistry is used to investigate a wide range of chemical phenomena, from chemical reactions and reaction mechanisms to the prediction of new materials with desired properties. It is an essential tool in modern chemistry research, allowing scientists to explore chemical processes that may be difficult or impossible to study experimentally.