Datasets and input for "Adsorption of 5-fluorouracil, an anticancer drug, in faujasite-type zeolites: understanding storage and release with density functional theory calculations"

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https://figshare.com/articles/dataset/Datasets_and_input_for_b_b_b_Adsorption_of_the_anticancer_drug_5-fluorouracil_in_faujasite-type_zeolites_studied_with_density_functional_theory_calculations_b_b_b_/25541446

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Sample input files and datasets connected to the study "Adsorption of 5-fluorouracil, an anticancer drug, in faujasite-type zeolites: understanding storage and release with density functional theory calculations" (published in CrystEngComm, https://doi.org/10.1039/D4CE00344F). The following files are included: Sample_inputs.zip: Sample inputs of CP2K calculations Configs_TZVP_results.zip: Low-energy configurations and output files from CP2K calculations using TZVP basis sets Vibrational_calculations.zip: Results of vibrational calculations performed with CP2K 5-FU_FAU_AIMD_results.zip, 5-FU_H2O_FAU_AIMD_results.zip, 5-FU_H2O_AIMD_results.zip: AIMD trajectories (in PDB format) and .ener files obtained from CP2K AIMD simulations

创建时间：

2024-04-04

Datasets and input for "Adsorption of 5-fluorouracil, an anticancer drug, in faujasite-type zeolites: understanding storage and release with density functional theory calculations​"

Datasets and input for "Adsorption of 5-fluorouracil, an anticancer drug, in faujasite-type zeolites: understanding storage and release with density functional theory calculations"