Datasets and input for "Impact of octahedral aluminium sites on guest molecule adsorption in zeolites: A computational study of 5-fluorouracil in zeolite FAU"

Sample input files and datasets connected to the study "Impact of octahedral aluminium sites on guest molecule adsorption in zeolites: A computational study of 5-fluorouracil in zeolite FAU" (to be submitted to ChemRiv).The following files are included:Sample_inputs.zip: Sample inputs of CP2K calculationsOptimised_structures.zip: Optimised structures obtained from DFT optimisations Vibrational_calculations.zip: Results of vibrational calculationsAIMD_trajectories_FAU_fwAloct_models.zip: Trajectories (in PDB format) obtained in AIMD simulations of FAU_fwAloct models in the absence and presence of additional H2O moleculesAIMD_trajectories_FAU_fwAloct_and_5-FU.zip: Trajectories (in PDB format) obtained in AIMD simulations of FAU_fwAloct models with Al-coordinated 5-FU in the absence and presence of additional H2O molecules