2022 |
Frank Neese |
For his pioneering development of new quantum chemical methods for theoretical spectroscopy and local electron correlation, and their applications to real-life chemical problems |

2021 |
Yitzhak Apeloig |
For his pioneering combined computational-experimental seminal contributions to silicon chemistry and mechanisms in organic chemistry |

2020 |
Martin Head-Gordon |
For his contributions to density functional theory, wave function methods, and energy decomposition analysis. |

2019 |
Joachim Sauer |
For his outstanding contributions to the quantum chemistry of solid materials and their successful application to heterogeneous catalysis. |

2018 |
Klaus Ruedenberg |
For advancing ab initio quantum chemistry through seminal innovations, pioneering the deduction of bonding concepts from rigorous wave mechanical analyses and, notably, identifying the fundamental physical origin of covalent bonding. |

2017 |
Pavel Hobza |
For his outstanding work on noncovalent interactions. |

2016 |
Hiroshi Nakatsuji |
For the discovery and development of general methods of solving the Schrödinger equation of atoms and molecules. |

2015 |
Helmut Schwarz |
For the successful combination of seminal experimental and computational research on mass spectrometry and catalysis. |

2014 |
Mark Gordon |
For his contributions to the development and implementation of ab initio electronic structure methods and their application to complex systems. |

2013 |
Stefan Grimme |
For his outstanding work on ab initio and density functional methods for large molecules. |

2012 |
Pekka Pyykkö |
For his pioneering contributions to relativistic quantum chemistry. |

2011 |
Peter Gill |
For his outstanding contributions to intracules, Coulomb operator resolutions, perturbative techniques, and two-electron systems. |

2010 |
Evert Jan Baerends |
For his pioneering contributions to the development of computational density functional methods and his fundamental contributions to density functional theory and density matrix theory. |

2009 |
Gernot Frenking |
For his outstanding work on computational organometallic chemistry and his fundamental contributions to the understanding of the chemical bond. |

2008 |
Rod Bartlett |
For his outstanding work on the systematic development of correlated wave function methods, especially many-body perturbation theory and coupled cluster theory. |

2007 |
Sason Shaik |
For his outstanding contributions to the understanding of the chemical bond, reaction mechanisms in organic chemistry, and enzymatic reactivity. |

2006 |
Don Truhlar |
For his outstanding contributions to the theory and computation of chemical reaction dynamics in ground and excited states. |

2005 |
Michele Parrinello |
For the unification of molecular dynamics with density functional theory. |

2004 |
Tom Ziegler |
For outstanding applications of density functional theory, especially to organometallic chemistry. |

2003 |
Peter Pulay |
For his development of analytic gradient methods and methods for the evaluation of NMR parameters. |

2002 |
Walter Thiel |
For the development of semi-empirical methods and the application to large chemical systems. |

2001 |
Ernest Davidson |
For a wealth of pioneering contributions to molecular and quantum mechanics. |

2000 |
Axel Becke |
For the development of generalised gradient methods in density functional theory. |

1999 |
Björn O. Roos |
For the development of important new theoretical methods, including the CASPT2 method, and for outstanding chemical applications to the excited electronic states of molecular systems. |

1998 |
Kendall N. Houk |
For achievements in the development of theoretical concepts and applications of computational methods to the understanding of the origins of organic reactivity and stereoselectivity. |

1997 |
Nicholas C. Handy |
As the leader of the contemporary renaissance in British theoretical chemistry vis his outstanding contributions to the methods of quantum chemistry and density functional theory. |

1996 |
Norman L. Allinger |
For his pioneering contributions to the development and application of molecular mechanics. |

1995 |
Werner Kutzelnigg |
For the development of theoretical methods in the fields of electron correlation, NMR computation, and relativistic quantum chemistry. |

1994 |
Leo Radom |
For his pioneering contributions to the application of computational chemistry. |

1993 |
Jan Almlöf |
For his insightful contributions to the development of efficient methods for quantum chemistry calculations, including direct methods. |

1992 |
Josef Michl |
For his novel contributions to the application of theoretical and computational chemistry, including organic photochemistry. |

1991 |
Keiji Morokuma |
For his pioneering contributions to the development and application of theoretical and computational chemistry. |