Datasets and input for "Elucidating the germanium distribution in ITQ-13 zeolites by density functional theory"
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<b>Description of files:</b><br><b><br></b><i>1_Sample_Inputs.zip</i> <br>Sample inputs for CP2K optimisations and AIMD simulations as well as Gaussian NMR calculations; includes CIF files of unoptimised ITQ-13_SiO<sub>2</sub> (after removal of disorder) and of DFT-optimised ITQ-13_SiO<sub>2</sub><br><i>2_ITQ-13_kGe_structures.zip <br></i>DFT-optimised structures of ITQ-13 models containing <i>k</i> Ge atoms per unit cell (<i>k</i> = 1, 2, 3, 4, 6, 8)<br><i>3_ITQ-13_SiO2_MD.zip<br></i>AIMD trajectories of ITQ-13_SiO<sub>2</sub> (<i>T</i> = 298 K, 408 K)<br><i>4_ITQ-13_kGe_Y_ZZZ_MD.zip</i> <br>AIMD trajectories of corresponding model of Ge-containing ITQ-13 (<i>T</i> = 298 K, 408 K)
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figshare创建时间：
2021-11-23
