The Dirac medal is awarded each year to one outstanding theoretical and computational chemist under the age of 40. To fulfil the age requirement in a given year, nominees must be less than 40 years old at the beginning of that year.
||For developing new methods to study quantum dynamics of nuclear motion in polyatomic molecules and for applying these methods to predict rotation-vibration-tunneling spectra of molecules and molecular clusters.
|| Alexandre Tkatchenko
||For his development of dispersion and non-additive dispersion models that have revolutionized accuracy of approximate DFT calculations of materials and complex molecular systems
||For his development of automatic search methods for reaction pathways on single and multiple potential surfaces and their application to various chemical reactions
||For fundamental contributions to Density Functional Theory, especially the theory of dispersion interactions, and wide applications to organic, inorganic, and materials chemistry.
||For his work on advanced state-specific multireference coupled cluster theory, particularly by formulating novel perturbative corrections and investigating the effects of higher-order excitations.
||For his contributions to subsystem density functional theory and embedding methods covering concepts, implementation, and applications in spectroscopy, photochemistry, and photosynthesis.
||For his contributions to the development of explicitly correlated R12 and F12 methods including a practical MRCI-R12 implementation.
||For his advances in the simulation of physical properties, notably of excited states, of solvated dyes and photochromes with near-chemical accurary.
||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.
||For his numerous mathematical and computational insights in density functional theory, including its application to the theory of chemical reactivity.
||For her outstanding contributions to the combination of accurate quantum chemical methods for electronic excited states with quantum reaction dynamics to control chemical reactions.
||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.
||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.
||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.
||For her outstanding research on new methods in electronic structure theory for the description of bond-breaking, in particular the spin-flip method.
||For his outstanding achievements in relativistic quantum chemistry.
|| For her research on the Car-Parrinello simulation of chemical and biochemical systems, typified by studies on chiral Pd(II) chlorosilyl complexes.
||For the development and application of accurate methods for the prediction of thermochemical quantities, and for important collaborations with his experimental biochemistry colleagues.
||For outstanding applications of quantum chemistry to physical organic chemistry.
||For invaluable contributions to the study of fullerenes and to the understanding of the chemical bond.
||For his application of electronic structure theory to NMR, especially involving heavier elements.
|| Jiali Gao
||For the development of methods incorporating both quantum mechanics and molecular mechanics.
||For his pioneering contributions to the efficient calculation of Coulomb, exchange, and correlation energies in density functional and wave-function based calculations.
||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.