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 twoelectron 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 manybody 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 semiempirical 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 

1995 
Werner Kutzelnigg 

1994 
Leo Radom 

1993 
Jan Almlöf 

1992 
Josef Michl 

1991 
Keiji Morokuma 

1990 
Fritz Schaefer 
