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Fundamental Interactions

The theoretical Chemical Physics program at Ames Laboratory supports integrated efforts in electronic structure theory and non-equilibrium statistical mechanical & multiscale modeling. The primary focus is on the development and application of methods that enable the study of surface phenomena, heterogeneous catalysis, cluster science and nucleation theory, and mechanisms in organometallic chemistry.

CMI taps the power of supercomputing to find rare-earth refining alternatives

A research project led by the Critical Materials Institute, a U.S. Department of Energy Innovation Hub, has identified agents for the separation of rare-earth metals that are potentially much less costly and better-performing than those currently used. The science is further discussed in a paper, “Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants.” 

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