Palavra-chave: ELECTRONIC STRUCTURE

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