density functional theory Research & information: general 9 DFT 7 Technology: general issues 6 electronic structure 6 History of engineering & technology 4 catalysis 4 Chemistry 3 DFT calculations 3 X-ray crystallography 3 X-ray diffraction 3 density-functional theory 3 graphene 3 molecular dynamics 3 nanoparticles 3 platinum 3 ruthenium 3 2D materials 2 AlN 2 C-H functionalization 2 C–O activation 2 DFT study 2 Density Functional Theory 2 N-heterocyclic carbene 2 NMR 2 Physical chemistry 2 Raman 2 X-ray structure 2 adsorption energy 2 amidation 2