Periodic density functional theory (PDFT) simulating crystal structures with microporous CHA framework: an accuracy and efficiency study
XF Chen - Inorganics, 2023 - mdpi.com
The structure property is the fundamental factor in determining the stability, adsorption,
catalytic performance, and selectivity of microporous materials. Seven density functional …
catalytic performance, and selectivity of microporous materials. Seven density functional …
Studying the adsorption of emerging organic contaminants in zeolites with dispersion‐corrected density functional theory calculations: From numbers to …
M Fischer, J Brauer - ChemistryOpen, 2024 - Wiley Online Library
Adsorption energies obtained from dispersion‐corrected density functional theory (DFT)
calculations show a considerable dependence on the choice of exchange‐correlation …
calculations show a considerable dependence on the choice of exchange‐correlation …