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.

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 biopigment 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 electroncorrelation methods at the interface of wavefunction theory (WFT) and densityfunctional theory (DFT), with important contributions to rangeseparated DFT, doublehybrid DFT, and the diffusion Monte Carlo (DMC) method."

2018
Dominika Zgid (U. Michigan, USA)
"For the development of selfconsistent Green's function and selfenergy 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 highlevel 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 GutenbergUniversität Mainz, Germany)
"For his contributions to explicitly correlated and multireference coupled cluster theories"

2010
"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 manybody formulations"

2008
"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 electronicstructure methods
by a combination of local and densityfitting techniques"

2006
"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
"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 manybody treatment of the electronic structure of molecules, particularly his use
of double similarity transformations to generalize coupledcluster methods for excited states"

2002
Gerhard Stock (University of Frankfurt, Germany)
"for his contributions to the theory of ultrafast molecular photodynamics and its timeresolved spectroscopy,
as well as to a variety of mixed quantumclassical 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
"for his contributions to the Quantum Theory of Molecular Collisions and Chemical Reactions"

1999
"for his contributions to explicitly correlated methodology and applications in quantum chemistry"

1998
"for his contributions to linear scaling in quantum chemistry"

1997
"for formulating and implementing very general GIAO based MBPT and Coupledcluster correlation methods for the highly
accurate prediction of NMR chemical shifts in molecules"
"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
"for her development of rigorous quantum mechanical path integral methods and subsequent calculations for the spinboson
problem, the paradigm for describing chemical reactions in condensed phases"

1994
Bernd A. Hess (University of Bonn, Germany)
"for development of the spinfree nopair 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
"for development of multiple time scale HartreeFock molecular dynamics for surface chemical reactions"

1991
"for unique advances in numerical methods in density functional theory as applied to molecules,
and for important developments in the understanding of the exchangecorrelation functional
that enters density functional theory"

1989
"for his contribution to the quantum theory of molecular collisions"

1988
Gregory S. Ezra (Cornell University, USA)
"for his incisive contribution to semiclassical quantization and to the theory of nonrigid molecules"

1987
"for his outstanding contribution to the coupled cluster method and to the theory of intermolecular forces"

1986
"for his work on the structure of organic liquids and on molecular reaction in solution"

1985
"for his contributions to the development of methods for largescale configuration interaction"

1984
JeanMarie André (Facultes Universitaires NotreDame 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
"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 timedependent phenomena using propagator methods"
Robert E. Wyatt (University of Austin, Texas, USA)
"his fundamental contribution to theoretical chemical dynamics"

1978
"for his outstanding contribution to the quantummechanical
study of excited states, reaction paths and intermolecular interactions"

1977
"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
"pour ses travaux sur les processus photochimiques et sur les mecanismes de reactions chimiques"

1974
"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
"for his work on nonradiative transitions"

1971
"for his fundamental contribution to the theory and calculation of properties of small molecules"

1970
"pour sa methode de calcul des fonctions d'onde moleculaires et pour ses etudes theoriques des reactions chimiques"

1969
"pour sa contribution a la theorie des forces intermoleculaires"

1968
"pour sa contribution a la theorie des reactions chimiques"

1967
"for his work on small molecules studied by means of electronic computers"