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Theoretical Chemistry

Below is a comprehensive list of articles, events, projects, references and research related content that is specific to the term described above. Use the filter to narrow the results further. To explore additional science and technology topics that Argonne researchers and engineers may be working on please visit our Research Index.

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  • New discovery is big on nanoscale

    Is it possible to predict what type of material an unidentified element will be in bulk quantities solely based on the properties it exhibits over a limited range of the subnano to nano size régime? It is, according to Argonne scientists.
  • Hyeondeok Shin

    Physicist & computational scientist with expertise in chemistry, condensed matter physics, & computational physics. He specializes in methods & applications of Density Functional Theory, Quantum Chemistry, & Quantum Monte Carlo for functional materials.
  • Christopher J. Knight

    Christopher’s interests include development of large-scale molecular simulation algorithms and understanding scientific application performance on future computational resources.
  • Yuri Alexeev

    Yuri Alexeev focuses on the development of quantum computing algorithms, modeling quantum systems, and circuit simulators for high-performance supercomputers.
  • Graham D. Fletcher

    Graham Fletcher has a background in quantum chemistry and supercomputing. His research interests focus on the development of highly scalable methods and algorithms for the accurate and reliable prediction of chemical phenomena.