Each year, the Academy awards a medal for significant research contributions in the area of theoretical and computational chemistry. Winners are 40 years or less of age when they are awarded the medal.
  • 2023
    Edit Mátyus (Eötvös Loránd University, Hungary)
    "For developments in high-precision theoretical quantum chemistry that combine non-Born–Oppenheimer effects, quantum electrodynamics and special relativity, all done with an emphasis on molecular systems that will play a central role in testing fundamental physics. "
  • 2022
    Sandeep Sharma (University of Colorado Boulder, USA)
    "For his original contributions to the development of efficient algorithms in DMRG, selected CI and quantum Monte Carlo methods."
  • 2021
    Debashree Ghosh (Indian Association for the Cultivation of Science, Kolkata, India)
    "For her creative applications of strongly correlated methods and a novel excited state scheme to elucidate bonding in molecules, with important applications to fluorescent protein systems and the bio-pigment melanin. "
  • 2020
    Francesco Evangelista (Emory University, USA)
    "For his significant contributions to multireference coupled cluster methods, the driven similarity renormalization group approach, adaptive configuration interaction, and quantum computing."
  • 2019
    Julien Toulouse (Sorbonne Université, Paris France)
    "For his deep and original contributions to the development of electron-correlation methods at the interface of wave-function theory (WFT) and density-functional theory (DFT), with important contributions to range-separated DFT, double-hybrid DFT, and the diffusion Monte Carlo (DMC) method."
  • 2018
    Dominika Zgid (U. Michigan, USA)
    "For the development of self-consistent Green's function and self-energy embedding theory for strongly correlated systems"
  • 2017
    Toru Shiozaki (Northwestern University, USA)
    "For his contributions to multireference and relativistic electron correlation theories, and the development of the active space decomposition approach, which have significantly extended the applicability of wave function approaches"
    Troy Van Voorhis (Massachusetts Institute of Technology, USA)
    "For the development of new theories and algorithms, including constrained density functional theory and van der Waals functionals, which have expanded the impact of quantum chemistry"
  • 2015
    Katarzyna Pernal (Lodz University of Technology, Poland)
    "For her outstanding contribution to the density matrix functional theory"
  • 2014
    Edward F. Valeev (Virginia Tech, USA)
    "Development of robust and practical methods for the inclusion of explicit R12/F12 effects in electronic structure calculations to address the basis set error in high-level correlation methods"
  • 2013
    Takeshi Yanai (Institute for Molecular Science, Japan)
    "For his development of novel approaches to incorporate dynamical correlation into DMRG using canonical transformation theory"
  • 2012
    Paul W. Ayers (McMaster University, Canada)
    "For his outstanding contributions to density functional theory and chemical reactivity theory"
  • 2011
    Andreas Köhn (Johannes Gutenberg-Universität Mainz, Germany)
    "For his contributions to explicitly correlated and multi-reference coupled cluster theories"
  • 2010
    Garnet K.-L. Chan (Cornell University, USA)
    "For his outstanding contribution to the density matrix renormalization group theory of molecular systems"
  • 2009
    Mihály Kállay (The Technical University of Budapest, Hungary)
    "for his innovative and pioneering contribution to algorithmic development for generating and implementing highly accurate many-body formulations"
  • 2008
    So Hirata (University of Florida, USA)
    "for theory and algorithm developments in electron correlated methods for molecules and extended systems"
  • 2007
    Frederick R. Manby (University of Bristol, UK)
    "for expanding the applicability range and improving the accuracy of correlated molecular electronic-structure methods by a combination of local and density-fitting techniques"
  • 2006
    Wenjian Liu (Peking University, PR China)
    "for his contributions to relativistic quantum chemistry, especially the development of the Beijing Density Functional (BDF) code, and his formulation of an exact quasirelativistic decoupling of the Dirac equation"
  • 2005
    Sharon Hammes-Schiffer (Pennsylvania State University, USA)
    "for her development of innovative theories of electron and proton dynamics with insightful applications to biological processes"
  • 2004
    Laura Gaglardi (University of Palermo, Italy)
    "for her innovative contributions to prediction and understanding of new inorganic molecules using quantum chemical methods"
  • 2003
    Marcel Nooijen (University of Waterloo, Canada)
    "for his contributions to the many-body treatment of the electronic structure of molecules, particularly his use of double similarity transformations to generalize coupled-cluster methods for excited states"
  • 2002
    Gerhard Stock (University of Frankfurt, Germany)
    "for his contributions to the theory of ultrafast molecular photodynamics and its time-resolved spectroscopy, as well as to a variety of mixed quantum-classical methods for molecular dynamics"
  • 2001
    Pavel Jungwirth (Heyrovsky Institute of Physical Chemistry, Czech Republic)
    "for his developments in quantum molecular dynamics of large polyatomic systems and applications to photochemical processes, in particular clusters"
  • 2000
    David Manolopoulos (Oxford University, UK)
    "for his contributions to the Quantum Theory of Molecular Collisions and Chemical Reactions"
  • 1999
    Wim Klopper (Utrecht University, The Netherlands)
    "for his contributions to explicitly correlated methodology and applications in quantum chemistry"
  • 1998
    Martin Head-Gordon (University of California, Berkeley, USA)
    "for his contributions to linear scaling in quantum chemistry"
  • 1997
    Jürgen Gauss (University of Mainz, Germany)
    "for formulating and implementing very general GIAO based MBPT and Coupled-cluster correlation methods for the highly accurate prediction of NMR chemical shifts in molecules"
    Weitao Yang (Duke University, North Carolina, USA)
    "for his numerous contributions to the density functional theory of molecular electronic structure, in particular the 'divide and conquer' approach he originated for dealing with very large molecules"
  • 1995
    Nancy Makri (University of Illinois, USA)
    "for her development of rigorous quantum mechanical path integral methods and subsequent calculations for the spin-boson problem, the paradigm for describing chemical reactions in condensed phases"
  • 1994
    Bernd A. Hess (University of Bonn, Germany)
    "for development of the spin-free no-pair hamiltonian with external field projectors and his pioneering work in its application, opening the way for relativistic ab initio calculations including electron correlation for molecules in ground and excited states"
  • 1993
    Emily A. Carter (University of California at Los Angeles, USA)
    "for development of multiple time scale Hartree-Fock molecular dynamics for surface chemical reactions"
  • 1991
    Axel D. Becke (Queen's University, Kingston, Canada)
    "for unique advances in numerical methods in density functional theory as applied to molecules, and for important developments in the understanding of the exchange-correlation functional that enters density functional theory"
  • 1989
    David C. Clary (University of Cambridge, UK)
    "for his contribution to the quantum theory of molecular collisions"
  • 1988
    Gregory S. Ezra (Cornell University, USA)
    "for his incisive contribution to semi-classical quantization and to the theory of non-rigid molecules"
  • 1987
    Bogumil Jeziorski (University of Warsaw, Poland)
    "for his outstanding contribution to the coupled cluster method and to the theory of intermolecular forces"
  • 1986
    William L. Jorgensen (Purdue University, USA)
    "for his work on the structure of organic liquids and on molecular reaction in solution"
  • 1985
    Per E. M. Siegbahn (University of Stockholm, Sweden)
    "for his contributions to the development of methods for large-scale configuration interaction"
  • 1984
    Jean-Marie André (Facultes Universitaires Notre-Dame de la Paix, Namur, Belgium)
    "for his important theoretical work for the understanding of the properties of polymers and their industrial applications"
  • 1983
    Jack Simons (Salt Lake City, Utah, USA)
    "for his theoretical contribution to the understanding of the electronic structure and behaviour of atoms and molecules, particularly negative ions"
  • 1982
    Peter Pulay (University of Arkansas, USA)
    "for the analytic gradient method"
  • 1981
    Barry Simon (Princeton University and Caltech, Pasadena, California, USA)
    "for his fundamental contribution to the theory of the stability of many particle systems and for his application of the complex scaling method to the theory of the stability of many molecular scattering and resonance phenomena"
  • 1980
    O. Goscinski (Uppsala University, Sweden)
    "for his fundamental theoretical work on intermolecular forces and on time-dependent phenomena using propagator methods"
    Robert E. Wyatt (University of Austin, Texas, USA)
    "his fundamental contribution to theoretical chemical dynamics"
  • 1978
    Keiji Morokuma (Institute of Molecular Science, Okazaki, Japan)
    "for his outstanding contribution to the quantum-mechanical study of excited states, reaction paths and intermolecular interactions"
  • 1977
    Sigrid Peyerimhoff (University of Bonn, Germany)
    "for her outstanding contribution to the theoretical study of the geometry, reactivity and spectroscopic properties of molecules using configuration interaction"
  • 1976
    Jiri Cizek (University of Waterloo, Ontario, Canada)
    "for the introduction of mathematical methods of quantum field theory into quantum chemistry"
  • 1975
    Lionel Salem (University Paris-Sud, Orsay, France)
    "pour ses travaux sur les processus photochimiques et sur les mecanismes de reactions chimiques"
  • 1974
    William H. Miller (University of California at Berkeley, USA)
    "pour ses travaux sur la theories des collisions"
  • 1973
    K. Johnson (Massachusetts Institute of Technology, USA)
    "pour avoir mis au point des methodes de perfectionnement pour le calcul de proprietes des grosses molecules et des solides"
  • 1972
    Joshua Jortner (Tel Aviv University, Israel)
    "for his work on non-radiative transitions"
  • 1971
    Ernest R. Davidson (University of Washington, USA)
    "for his fundamental contribution to the theory and calculation of properties of small molecules"
  • 1970
    Roald Hoffmann (Cornell University, New York, USA)
    "pour sa methode de calcul des fonctions d'onde moleculaires et pour ses etudes theoriques des reactions chimiques"
  • 1969
    Alexander Dalgarno (Harvard University, Massachusetts, USA)
    "pour sa contribution a la theorie des forces intermoleculaires"
  • 1968
    Raphael D. Levine (Hebrew University, Jerusalem, Israel)
    "pour sa contribution a la theorie des reactions chimiques"
  • 1967
    Wlodzimierz Kolos (University of Warsaw, Poland)
    "for his work on small molecules studied by means of electronic computers"