List of computational chemists

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

• Reinhart Ahlrichs (1940–2016), developer of TURBOMOLE
• Norman Allinger (c. 1928–), developer of force fields for molecular dynamics
• Evert Jan Baerends (1945–), developer of Amsterdam Density Functional
• Michael Buehl (1962–), known for his work on modelling of homogeneous catalysis and molecular dynamics of transition metal complexes
• Roberto Car (1947–), developer of Car–Parrinello method
• Emily A. Carter, known for orbital free DFT
• James R. Chelikowsky, developer of PARSEC
• G Marius Clore FRS (1955-), known for development of simulated annealing methods for solving three-dimensional structures of proteins and nucleic acids by NMR. Co-developer of XPLOR-NIH and CNS
• 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
• 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)
• Corwin Hansch (1918–2011), known for the Hansch equation and for QSAR
• Douglas Hartree (1897–1958), developer of Hartree–Fock method
• Martin Head-Gordon (1962–), developer of Q-Chem
• Trygve Helgaker (1953–), developer of Dalton
• Kendall N. Houk (1943-), well-known for using the tools of computational chemistry to study organic, organometallic, and biological reactions
• 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"
• Walter Kohn (1923–2016), 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
• 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"
• Hans Lischka (1943-), developer of COLUMBUS
• Frank Neese (1967–), lead author of the ORCA quantum chemistry program package
• Anthony Nicholls, developer of DelPhi and CEO of OpenEye Scientific Software
• Rudolph Pariser (1923–), developer of Pariser–Parr–Pople method
• Robert Parr (1921–2017), 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
• Henry F. Schaefer, III (1944-), director of the Center for Computational Chemistry and developer of PSI (computational chemistry)
• Lu Jeu Sham (1938–), developer of Kohn–Sham equations
• 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"
• Weitao Yang (1961–), known for density functional theory