How Do We Control Material Processes at the Level of Electrons? Progress on Grand Challenge New Horizons for Grand Challenge Remaining ChallengeRefreshed Grand Challenge? The few examples used show the utillity of the computational tools. These tools need to be incorporated into experimental programs year timeframe. IACT developed fundamental understanding and control of how electrons and chemical bonds change throughout the course of a reaction by using electronic structure theory to identify critical structure-property relationships for use in prediction. The computational tools and the integration of these tools into experimental programs are just starting to be universally applied. This Grand Challenge should remain the same. Submitted by: Christopher Marshall Affiliation: Argonne National Laboratory

How do we design and perfect atom- and energy-efficient synthesis of revolutionary new forms of matter with tailored properties? Progress on Grand Challenge New Horizons for Grand Challenge Remaining ChallengeRefreshed Grand Challenge? While the promise of controlled selectivity has been demonstrated, the general utility needs to be shown. This will be a continuing challenge for a decade or more. IACT created new synthetic methods that control the composition of materials on an atom-by-atom basis. These methods allow the construction of catalysts that react specifically with the substrate of interest with high yields to desired products (atom efficiency). The techniques invented in the first 5 years need to be exploited for a wide variety of reaction needs. This Grand Challenge is still very relevant. Submitted by: Christopher Marshall Affiliation: Argonne National Laboratory

How Do Remarkable Properties of Matter Emerge from Complex Correlations of the Atomic or Electronic Constituents and How Can We Control These Properties? Progress on Grand Challenge New Horizons for Grand Challenge Remaining ChallengeRefreshed Grand Challenge? This is a long range Grand Challenge and should remain so for years. IACT is using theoretical and experimental tools to unravel how the precise placement of atoms leads to an electronic structure with specific catalytic activity and selectivity, for example for biomass reactions in liquid water. It is important that this Grand Challenge investigate how interacting species (e.g. active metal, oxide support, reacting hydrocarbon) change the electronic structure of the catalytic metal. The challenge should address the issue of how differing materials interact to control properties. Submitted by: Christopher Marshall Affiliation: Argonne National Laboratory