Repositorios 73 Catálogos de Bibliotecas 5

DFT 162 Química 52 article 26 DFT calculations 21 QM-MM 21 NMR 20 DFT calculation 19 Density functional theory 19 Ciencias Exactas 17 chemical structure 16 Física 13 DINAMICA MOLECULAR 12 Models, Molecular 12 chemistry 12 Electronic structure 10 Crystal structure 9 MOLECULAR DYNAMICS 9 Adsorption 8 Calculations 8 Complexation 8 Coordination reactions 8 Hydrogen bonds 8 Molecular Structure 8 NBO 8 TD-DFT 8 X ray diffraction 8 calculation 8 priority journal 8 B3LYP 7 Hydrogen 7