DFT calculations 8 Research & information: general 7 Technology: general issues 7 DFT calculation 6 Chemistry 4 Crystallography, X-Ray 3 Density functional theory 3 History of engineering and technology 3 Physics 3 Research and information: general 3 X ray crystallography 3 chemistry 3 Density-functional theory calculations 2 Fluorine 2 Fukui function 2 Hirshfeld surface analysis 2 Industrial chemistry and chemical engineering 2 Ligands 2 Models, Molecular 2 NMR spectra 2 Palladium 2 QTAIM 2 TG study 2 boron cluster 2 closo-borates 2 crystal structure 2 fluorine 2 ligand 2 molecular model 2 palladium 2