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quantum espresso package  (Cambridge Crystallographic)

 
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    Cambridge Crystallographic quantum espresso package
    Quantum Espresso Package, supplied by Cambridge Crystallographic, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/quantum+espresso+package/quantum+espresso+package/pm32601632-78-42-23
    Average 90 stars, based on 1 article reviews
    quantum espresso package - by Bioz Stars, 2026-09
    90/100 stars

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    Functional Assay:

    Article Title: A close view of the organic linker in a MOF: structural insights from a combined 1 H NMR relaxometry and computational investigation.
    Article Snippet: .. Quantum chemistry calculations and classical simulations The atomic coordinates and unit cell parameters (18.7028 18.7028 18.2028 Å3) of NH2-MIL-125 were obtained from the Cambridge Crystallographic Data Centre36 and optimized at the density functional (DFT) level, after adding the hydrogen atoms, using the Quantum Espresso package,37 ultrasoft pseudopotentials and the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional.38 Periodic boundary conditions were applied in all directions and a cutoff energy of 600 eV was employed to obtain convergent results. ..



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