Palavra-chave: ELECTRONIC STRUCTURE

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