WATOC was founded in 1982 as the World Association of Theoretical Organic Chemists in order to encourage the development and application of theoretical methods. From its very beginning, WATOC was never really restricted to organic chemistry, and its activities quickly expanded to cover all of chemistry. In recognition of this, the WATOC Board adopted the name "World Association of Theoretical and Computational Chemists" in 2005.

The scope of WATOC is reflected by the Triennial WATOC Congresses which have become a forum for presenting research from all areas of theoretical and computational chemistry, including both method development and applications. Attendance at these Congresses has grown from typically 300-800 in the early years to more than 1500 at WATOC-2017 in Munich.

WATOC Presidents:

The WATOC website was initiated on Jan 1, 1994 as the first Web service associated with any chemically oriented society, and has been maintained since then by Henry Rzepa from the Department of Chemistry, Imperial College London.