Palavra-chave: ELECTRONIC STRUCTURE

DEFEITOS APW METHOD SPIN CROSSOVER AM1 ELECTRON TRANSFER RHENIUM DISORDERED METALS LIGAND EXCHANGE ELECTROCATALYTIC OXIDATION HARTREE EQUATIONS SILVER NANOPARTICLES METALS ALTERNATIVE DEMONSTRATION DINUCLEAR CLUSTER CYTOCHROME P450 GRAPHYNES AMINO ACID GRAFENO PHOTOELECTROCHEMICAL CELL TRINUCLEAR CLUSTER SUPRAMOLECULAR ASSEMBLY LIGAND DESIGN INTERMETALLICS IMPURITIES OXYGEN ENERGY CONVERSION SOLVENT EFFECT AUXETICS ORDER DISORDER LIGAND FIELD THEORY TAUTOMERISM TPDH INTERMETALLIC COMPOUNDS PLATINUM DENSITY FUNCTIONAL THEORY DINAMICA MOLECULAR SPARKLE PENTACYANIDE COMPLEX MANGANESE IRON WATER OXIDATION SILVER MAGNETISM CRYSTAL STRUCTURE CHROMIUM DFT NANOFIOS DE OURO PM3 ZINDO DISORDERED PHASES HETEROCYCLIC N-DONOR LIGAND RUTHENIUM EXPRESSO PRUSSIAN BLUE ANALOGUE CLICK REACTION COPPER MOLECULAR DYNAMICS STOCHASTIC METHODS AB INITIO HARTREE-FOCK THEORETICAL CALCULATIONS PALLADIUM ALKYL ACRYLATE ELECTROCHEMICAL SENSOR BATTERIES COMPUTER SIMULATIONS REACTION MECHANISM MACHINE LEARNING LAMMPS HYDRIDES POLYCARBONITRILE SCHIFF BASE CADMIUM COBALT PORPHYRIN METAL NANOWIRES SIMULATIONS STRUCTURAL STABILITY NIMESULIDE DIELS-ALDER MECHANISM SEMIEMPIRICAL CALCULATION NITROSYL COMPLEX PROTON-COUPLED ELECTRON TRANSFER SISSO HARTREE-FOCK EQUATIONS MOLECULAR MECHANICS CASSCF SODIUM-ION NANOWIRES THERMAL CONDUCTANCE QUANTUM MONTE CARLO TETRANUCLEAR CLUSTER ALLOYS BASIS SET CORRELAÇÃO ESTRUTURA-ATIVIDADE GOLD SOLAR ENERGY CATALYTIC OXIDATION MOLYBDENUM BIOLOGICAL ACTIVITY METALLOPOLYMER IBUPROFEN LANTHANIDE