This is a list of persons known for work in computational chemistry. * Reinhart Ahlrichs (1940–2016), developer of TURBOMOLE * Norman Allinger (c. 1928–2020), developer of force fields for molecular dynamics * Evert Jan Baerends (1945–), developer of Amsterdam Density Functional * Kim K. Baldridge, works to develop quantum mechanical methodologies and apply quantum chemical methods to problems in life sciences, materials science, and general studies. She has contributed to programs such as GAMESS (US), QMView, and GEMSTONE. * Elena Besley, works on the development of theoretical and computational methods for the prediction of materials properties * Michael Buehl (1962–), known for his work on modelling of homogeneous catalysis and molecular dynamics of transition metal complexes * R