Showing 41 - 60 results of 957 for search '(( algorithm density function ) OR ( algorithm python function ))', query time: 0.35s Refine Results
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    Density-Corrected Density Functional Theory for Open Shells: How to Deal with Spin Contamination by Hayoung Yu (6415469)

    Published 2023
    “…Density functional theory (DFT) is usually used self-consistently to predict chemical properties, but the use of the Hartree–Fock (HF) density improves energetics in certain, well-characterized cases. …”
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    Pt Cluster Catalysts and Alkane to Aromatic Conversion Evaluated Using a Combination of Swarm Intelligence and Density Functional Theory by Michael T. Davenport (7826936)

    Published 2025
    “…The catalyst and mechanistic details of this system are not fully known. Here, we report density functional theory (DFT) calculations combined with a swarm intelligence algorithm to determine Pt positioning and interaction with the zeolite framework and detailed comparison of reaction pathways. …”