Zeolite DFT Calculations
This dataset includes basic and raw data files (.cif and .txt files) used for DFT calculations and simulations of zeolite behaviour.
The distribution of the electrons in a solid, or their electron density, is calculable using Density Functional Theory (DFT) and is a fundamental basis for understanding crystal structures, for estimating atomic charge and for subsequent use in modelling and simulation of material behaviour.
This selection of data relates to ab initio DFT calculations to determine the structural properties, atomic charges, electron density and electrostatic potentials of high symmetry unit cells of zeolite and zeolitic materials.
This specific record provides data used to deliver the interpretations and conclusions identified in a draft manuscript titled: “Evaluation of DFT methods to calculate structure and partial atomic charges for zeolite N” by authors Monireh Kosravi Nasab, Vinuthaa Murthy, and Ian D R Mackinnon, submitted to the journal Computational Materials Research.
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