DFT 6 - 3 DFT calculations 2 DFT-розрахунки 2 Raman spectra 2 раманiвськi спектри 2 теорiя функцiонала густини 2 B3LYP 1 DFT method 1 H2O 1 HgTe–CdTe layers 1 HgTe–CdTe шари 1 Lie-algebraic method 1 Raman spectroscopy 1 UV-detectors 1 activity 1 carbonic oxide 1 catalytic activity 1 cenobamate 1 closo-dodecaborate 1 density functional calculations 1 density functional theory 1 density functional theory (DFT) 1 electron transfer 1 gas sensors 1 hydrogen bond 1 indium oxide 1 intermolecular interactions 1 isomers 1 iзомери 1