Repositorios 22 Catálogos de Bibliotecas 6

Ab initio calculations 40 Calculations 30 article 28 ab initio calculation 27 Ab initio 26 Density functional theory 16 Física 15 Química 14 unclassified drug 14 DFT 13 Electronic structure 13 Ab-initio calculations 10 Atoms 10 chemistry 10 hydrogen bond 10 nonhuman 10 nuclear magnetic resonance spectroscopy 10 ab initio calculations 9 Adsorption 8 CALCULOS DE PRIMEROS PRINCIPIOS 8 ELECTRONIC PROPERTIES 8 Excited states 8 Experimental data 8 Models, Molecular 8 Oxygen 8 PROPIEDADES ELECTRONICAS 8 Phase transitions 8 molecular interaction 8 AB-INITIO CALCULATIONS 7 Ciencias Exactas 7