DFT method DFT метод 2 atomic charges 2 distribution functions 2 semiempirical method 2 атомні заряди 2 напівемпіричні квантовохімічні методи 2 функції розподілу 2 DFT-метод 1 KAU-type activated carbons 1 Michaelis constants 1 Raman spectra 1 TPD MS method 1 atom charge distribution function 1 benzoyl peroxide 1 binary nanooxides 1 catalytic decomposition 1 charged sorbates 1 chemical shifts of protons 1 complex nanomaterials 1 electronic structure 1 hydrogen bond 1 mixed phases 1 neutral sorbates 1 quantum chemical calculations 1 reaction mechanism 1 semiempirical quantum chemical methods 1 silica clusters 1 solid solution 1 solvation method SMD 1