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algorithm density » algorithm design (Expand Search), algorithm reality (Expand Search), algorithm website (Expand Search)
density function » density functional (Expand Search)
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algorithm density » algorithm design (Expand Search), algorithm reality (Expand Search), algorithm website (Expand Search)
density function » density functional (Expand Search)
algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
python function » protein function (Expand Search)
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A hybrid algorithm based on improved threshold function and wavelet transform.
Published 2024Subjects: -
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Density-Corrected Density Functional Theory for Open Shells: How to Deal with Spin Contamination
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
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. …”