Datasets and input for "<b>Impact of octahedral aluminium sites on guest molecule adsorption in zeolites: A computational study of 5-fluorouracil in zeolite FAU</b>"
收藏资源简介：
Sample input files and datasets connected to the study <b>"</b><b>Impact of octahedral aluminium sites on guest molecule adsorption in zeolites: A computational study of 5-fluorouracil in zeolite FAU</b><b>"</b> (<i>to be submitted to ChemRiv</i>).The following files are included:<b>Sample_inputs.zip:</b> Sample inputs of CP2K calculations<b>Optimised_structures.zip:</b><b> </b>Optimised structures obtained from DFT optimisations <b>Vibrational_calculations.zip:</b><b> </b>Results of vibrational calculations<b>AIMD_trajectories_FAU_fwAloct_models.zip</b><b>:</b> Trajectories (in PDB format) obtained in AIMD simulations of FAU_fwAloct models in the absence and presence of additional H<sub>2</sub>O molecules<b>AIMD_trajectories_FAU_fwAloct_and_5-FU.zip:</b> Trajectories (in PDB format) obtained in AIMD simulations of FAU_fwAloct models with Al-coordinated 5-FU in the absence and presence of additional H<sub>2</sub>O molecules
