Palavra-chave: AB INITIO CALCULATIONS

GERMANIUN SPECIES ELECTRONIC PROPERTIES ORGANIC MECHANISM STRUCTURE AND STABILITY GAS PHASE PROPERTIES STRUCTURAL PROPERTIES FUNCAO PESO SOLID SYSTEMS COMPOSITE METHODS SO2N- EXPERIMENTAL AND THEORICATICAL CHARACTERIZATION COUPLING CONSTANTS MECHANICAL PROPERTIES MÉTODOS QUÂNTICOS SEMI EMPÍRICOS GERMANIUN APLICATION IN ATOMS INFRARED SPECTROSCOPY QUANTUM SIMULATIONS G3 THEORY METHALLYL DERIVATIVES MOLECULAR DYNAMICS NMR SPECTROSCOPY CONFORMATIONAL ANALYSIS DENSITY FUNCTIONAL THEORY X-RAY DIFFRACTION FUNCOES DE BASE DE SLATER C6H4X- (X=F,CL,BR,I) BASIS SETS GENERATOR COORDINATE METHOD ADSORPTION GROUP 14 TO 17 HYDRIDES STILLE REACTION PROTON AFFINITIES PROTON AFFINITY PÁLADIO THERMOCHEMICAL PROPERTIES CORRELAÇÃO ESTRUTURA-ATIVIDADE HCN...HCN SPECTROSCOPIC PROPERTIES CATALYTIC SURFACE FUNÇÃO DE BASE ELECTRONEGATIVITIES ANIONS PHOTOELECTRON SPECTROSCOPY ELECTRON AFFINITY BASIS SET DESIGN PHENOL NITRATION ION MOLECULE REACTION PSEUDOPOTENTIAL ARYLBORONIC ACIDS DFT CARBON ALLOTROPE CCSD(T)