Effect of unwanted guest molecules on the stacking configuration of covalent organic frameworks: a periodic energy decomposition analysis - Wonanke, A. D. Dinga; Addicoat, Matthew A (Physical chemistry chemical physics : PCCP, 2022)
Keywords: Computation; Configurations; Decomposition; Density functional theory; Dispersion; Empirical analysis; First principles; Mechanical analysis; Stacking; X ray powder diffraction