| 释义 |
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
- F. Matthias Bickelhaupt (1965–), quantum chemical models of chemical bonding, reactivity, and catalysis
- 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 (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
- 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
1 : Computational chemists |