List of computational chemists

This is a list of persons known for work in computational chemistry.

• Reinhart Ahlrichs (1940–), developer of TURBOMOLE
• Norman Allinger (c. 1928–), developer of force fields for molecular dynamics
• Evert Jan Baerends (1945–), developer of Amsterdam Density Functional
• F. Matthias Bickelhaupt (1965–), quantum chemical models of chemical bonding, reactivity, and catalysis
• Roberto Car (1947–), developer of Car–Parrinello method
• Emily A. Carter, known for orbital free DFT
• James R. Chelikowsky, developer of PARSEC
• David P. Craig (1919–2015), known for Ab initio quantum chemistry methods
• Michael J. S. Dewar (1918–1997), developer of MOPAC
• Robert Dirks (1978–2015), known for work in nucleic acid structure prediction and design
• Vladimir Fock (1898–1974), developer of Hartree–Fock method
• Richard A. Friesner (1952–), developer of Jaguar
• Filipp Furche, developer of TURBOMOLE
• Jürgen Gauß, developer of CFOUR and ACES III
• William Andrew Goddard III, developer of Jaguar and ReaxFF
• Mark S Gordon (1942–), developer of GAMESS (US)
• Douglas Hartree (1897–1958), developer of Hartree–Fock method
• Christof Hättig (1967–), developer of TURBOMOLE and contributor to Dalton
• Martin Head-Gordon (1962–), developer of Q-Chem
• Trygve Helgaker (1953–), developer of Dalton
• Poul Jørgensen (1944–), developer of Dalton
• William L. Jorgensen (1949–), developer of BOSS and OPLS
• Martin Karplus (1930–), winner of the 2013 Nobel Prize in Chemistry for "the development of multiscale models for complex chemical systems"
• Willem M. Klopper, developer of SORE, DIRCCR12, TURBOMOLE and contributor to Dalton
• Andreas Köhn, developer of GeCCo and contributor to TURBOMOLE
• Walter Kohn (1923–), winner of 1998 Nobel Prize in Chemistry "for his development of the density-functional theory", developer of Kohn–Sham equations
• Peter Kollman (1944–2001), developer of AMBER force field
• Włodzimierz Kołos (1928 – 1996), pioneer of accurate calculations on the electronic structure of molecules
• Peter Knowles, developer of MOLPRO
• Cyrus Levinthal (1922–1990), father of computer display of protein structure
• Michael Levitt (1947–), winner of the 2013 Nobel Prize in Chemistry for "the development of multiscale models for complex chemical systems"
• Frank Neese (1967–), lead author of the ORCA quantum chemistry program package
• Rudolph Pariser (1923–), developer of Pariser–Parr–Pople method
• Robert Parr (1921–), developer of Pariser–Parr–Pople method
• Michele Parrinello (1945–), developer of Car–Parrinello method
• John Pople (1925–2004), winner of 1998 Nobel Prize in Chemistry "for his development of computational methods in quantum chemistry", developer of Pariser–Parr–Pople method
• Kenneth Ruud (1969–), developer of Dalton
• Yousef Saad, developer of PARSEC
• Chris Sander, developer of WHAT IF
• Joachim Sauer (1949–), codeveloper of QMPOT
• Lu Jeu Sham (1938–), developer of Kohn–Sham equations
• Marek Sierka, developer of TURBOMOLE and pioneer of QMPOT
• Carlos Simmerling, developer of AMBER force field
• Donald Truhlar (1944–), developer of Minnesota functionals
• Giovanni Vignale (1957–), known for density functional theory
• Arieh Warshel (1940–), winner of the 2013 Nobel Prize in Chemistry for "the development of multiscale models for complex chemical systems"
• Florian Weigend, developer and CEO of TURBOMOLE
• Hans-Joachim Werner, developer of MOLPRO
• Weitao Yang (1961–), known for density functional theory