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

Name: Datasets and input for "Adsorption of 5-fluorouracil, an anticancer drug, in faujasite-type zeolites: understanding storage and release with density functional theory calculations"
Creator: Fischer, Michael
Published: 2024-06-13 00:00:00
License: 暂无描述

Figshare2024-06-13 更新2026-04-08 收录

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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_/25541446/2

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资源简介：

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 calculationsConfigs_TZVP_results.zip: Low-energy configurations and output files from CP2K calculations using TZVP basis setsVibrational_calculations.zip: Results of vibrational calculations performed with CP2K5-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

提供机构：

Fischer, Michael

创建时间：

2024-06-13

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"