2016 |
Johannes Neugebauer |
For his contributions to subsystem density functional theory and embedding methods covering concepts, implementation, and applications in spectroscopy, photochemistry, and photosynthesis. |

2015 |
Edward Valeev |
For his contributions to the development of explicitly correlated R12 and F12 methods including a practical MRCI-R12 implementation. |

2014 |
Denis Jacquemin |
For his advances in the simulation of physical properties, notably of excited states, of solvated dyes and photochromes with near-chemical accurary. |

2013 |
Filipp Furche |
For his developments in time-dependent density functional theory and its application to photochemistry, and his contributions to the random-phase approximation for small bandgap systems. |

2012 |
Paul Ayers |
For his numerous mathematical and computational insights in density functional theory, including its application to the theory of chemical reactivity. |

2011 |
Leticia Gonzalez |
For her outstanding contributions to the combination of accurate quantum chemical methods for electronic excited states with quantum reaction dynamics to control chemical reactions. |

2010 |
Daniel Crawford |
For a range of outstanding advances in theoretical chemistry, including reduced-scaling coupled-cluster methods for computing optical rotation and CD spectra of large chiral molecules. |

2009 |
Jeremy Harvey |
For his outstanding work on the chemical reactivity of transition metal compounds, the understanding of organometallic catalysis, and the use of density functional theory for transition metal elements. |

2008 |
Kenneth Ruud |
For his outstanding work on the development of ab initio methods for the calculation of molecular properties involving external sources of magnetic or electric fields. |

2007 |
Anna Krylov |
For her outstanding research on new methods in electronic structure theory for the description of bond-breaking, in particular the spin-flip method. |

2006 |
Lucas Visscher |
For his outstanding achievements in relativistic quantum chemistry. |

2005 |
Ursula Röthlisberger |
For her research on the Car-Parrinello simulation of chemical and biochemical systems, typified by studies on chiral Pd(II) chlorosilyl complexes. |

2004 |
Jan Martin |
For the development and application of accurate methods for the prediction of thermochemical quantities, and for important collaborations with his experimental biochemistry colleagues. |

2003 |
Peter Schreiner |
For outstanding applications of quantum chemistry to physical organic chemistry. |

2002 |
Jerzy Cioslowski |
For invaluable contributions to the study of fullerenes and to the understanding of the chemical bond. |

2001 |
Martin Kaupp |
For his application of electronic structure theory to NMR, especially involving heavier elements. |

2000 |
Jiali Gao |
For the development of methods incorporating both quantum mechanics and molecular mechanics. |

1999 |
Peter Gill |
For his pioneering contributions to the efficient calculation of Coulomb, exchange, and correlation energies in density functional and wave-function based calculations. |

1998 |
Timothy J. Lee |
For his significant contributions in the development of ab initio quantum chemistry methods and their application to important problems in atmospheric chemistry and theoretical spectroscopy. |