https://www.selleckchem.com/products/ca-170.html
The reported results agree well with the existing literature for most cases and also provide new insights into gels with small elasticity.Nuclear electric field gradient (EFG) tensor parameters depend strongly on electronic structures, making their calculation from first principles an excellent metric for the prediction, refinement, and optimization of crystal structures. Here, we use plane-wave density functional theory (DFT) calculations of EFG tensors in organic solids to optimize the Grimme (D2) and Tkatchenko-Scheffler (TS) atomic-p
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