| Year | Name | Life | Field | Motivation |
| 1954 | Linus Pauling | 1901-1994 | chemical bonding, theoretical chemistry | "for his research into the nature of the chemical bond and its application to the elucidation of the structure of complex substances" |
| 1966 | Robert S. Mulliken | 1896-1986 | chemical bonding, theoretical chemistry | "for his fundamental work concerning chemical bonds and the electronic structure of molecules by the molecular orbital method" |
| 1976 | William Lipscomb | 1919-2011 | chemical structure, theoretical chemistry | "for his studies on the structure of boranes illuminating problems of chemical bonding" |
| 1981 | Roald Hoffmann | 1937- | theoretical chemistry | "for their theories, developed independently, concerning the course of chemical reactions" |
| 1981 | Kenichi Fukui | 1918-1998 | theoretical chemistry | "for their theories, developed independently, concerning the course of chemical reactions" |
| 1992 | Rudolph A. Marcus | 1923- | theoretical chemistry | "for his contributions to the theory of electron transfer reactions in chemical systems" |
| 1998 | John Pople | 1925-2004 | theoretical chemistry | "for his development of computational methods in quantum chemistry" |
| 1998 | Walter Kohn | 1923-2016 | theoretical chemistry | "for his development of the density-functional theory" |
| 2013 | Arieh Warshel | 1940- | biochemistry, physical chemistry, theoretical chemistry | "for the development of multiscale models for complex chemical systems" |
| 2013 | Michael Levitt | 1947- | biochemistry, physical chemistry, theoretical chemistry | "for the development of multiscale models for complex chemical systems" |
| 2013 | Martin Karplus | 1930- | biochemistry, physical chemistry, theoretical chemistry | "for the development of multiscale models for complex chemical systems" |