Argonne National Laboratory

Theoretical Chemistry

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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 regime? 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.

  • Murat Keceli

    Murat has experience in developing & implementing scalable methods related to electronic & vibrational structure of molecules & extended systems. He has interest in applying deep learning methods for accurate calculations of thermochemical properties.

  • 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.