Palavra-chave: DENSITY FUNCTIONAL THEORY

ACTIVATED CARBON ENTHALPY OF FORMATION SURFACE ELECTRONIC PHENOMENA POLYMERIZATION FOTOFÍSICA PHOTOCATALYSIS HYDROXYAPATITE CALPHAD ELECTRONIC SPECTROSCOPY EMPIRICAL CORRECTIONS ORGANOCLAY NUCLEAR MAGNETIC RESSONANCE SULFOXIDE SOLVATION POLYURETHANES ELECTRONIC PROPERTIES NANOTUBE ESPECTROSCOPIA ADSORPTION LINEAR RESPONSE THEORY ATOMISTIC SIMULATIONS CONFORMATIONAL ANALYSIS THERMOCHEMICAL PROPERTIES HARTREE-FOCK ELECTRONIC SPECTRA SEMIEMPIRICAL METHODS COMPOSITE METHODS OXIDATION MECHANISM GRAPHENE OXIDE TITANIUM SUPPORT ELECTRONIC STRUCTURE PESTICIDE ELETROSTATIC INTERACTION EXTRAPOLATION FORMULAS B3LYP SPECTROSCOPIC PROPERTIES SULFIDE PIROXICAM NMR ISODESMIC METHOD PKA PREDICTION TAYLOR SERIES FORMULAS MOLECULAR ADSORPTION RAMAN SPECTROSCOPY GIBBS FREE ENERGY METHYL TRIFLUOROMETHANESULFONATE TOTAL FLUORESCENCE MOLYBDENUM OXO-DIPEROXO COMPOUNDS POLYMERIC MEMBRANES DIRECT METHOD EXCHANGE FUNCTIONAL AB INITIO CALCULATIONS ENTHALPIES OF FORMATION ZIEGLER-NATTA CATALYSIS LEWIS BASES EMERGING CONTAMINANTS POLYMETHINEIMINE POTENTIAL ENERGY SURFACE INFRARED SPECTROSCOPY SPECTROSCOPY TIN OXIDES MOLYBDENUM COMPLEXES BASIS SET TD-DFT SEMICONDUCTING SURFACE VIBRATIONAL SCALING FACTOR PSEUDOPOTENTIAL MACAUBA ADSORBED MOLECULES CHITOSAN 2-BROMOCYCLOHEXANONE PROPILENE OXYGEN MONOCARBOXYLIC ACIDS COMPLEX DYES SOLVENT EFFECTS CHEMISORPTION POLYCARBONITRILE CARBOXILIC ACIDS AB INITIO COUPLING CONSTANTS STRUCTURAL STABILITY TA-GE SYSTEM OPTIMIZATION ANHARMONICITY STRUCTURAL PROPERTIES ATRAZINE PKA TRANS-1,2-DISUBSTITUTED CYCLOHEXANES