density functional theory - 3 теорiя функцiонала густини 2 CO2 1 DFT 1 GeTiO3 compound 1 Hubbard U method 1 Structural materials 1 adsorption 1 bending 1 carbonic oxide 1 catalytic activity 1 charge density 1 compression 1 conformers 1 elastic properties 1 electronic properties 1 electronic structure 1 first-principle calculations 1 gas sensors 1 glaciation 1 graphene 1 indium oxide 1 infrared spectroscopy 1 methane 1 moisture 1 nitrogen doping 1 nucleation 1 piezoelectric effects 1 polymer (L-lactic acid) 1