Palavra-chave: SOLVENT EFFECT

SUPRAMOLECULAR ASSEMBLY GIBBS FREE ENERGY PYRIDINIUM N-PHENOLATE DYES PSEUDOPOTENTIAL RUTHENIUM TRINUCLEAR CLUSTER PKA CALCULATION MOLECULARLY IMPRINTED POLYMER SILVER NANOPARTICLES SILVER MOLECULAR MODELING PENTACYANIDE COMPLEX TD-DFT PRUSSIAN BLUE ANALOGUE ELECTRON TRANSFER REACTION MECHANISM ELECTRONIC STRUCTURE KINETIC AND THERMODYNAMIC COMPETITION DIELS-ALDER MECHANISM LIGAND FIELD THEORY SEMIEMPIRICAL CALCULATION INTERNAL REACTION COORDINATE METALLOPOLYMER FUNCTIONAL MONOMER MONOCARBOXYLIC ACIDS DIRECT METHOD HETEROCYCLIC N-DONOR LIGAND COMPOSITE METHODS PKA UV-VIS SPECTRUM CHEMODOSIMETERS FUNCTIONAL MONOMER ELECTROCATALYTIC OXIDATION IRON DFT CASSCF LIGAND EXCHANGE DINUCLEAR CLUSTER