Repositorios 109 Catálogos de Bibliotecas 69

article 288 calculation 247 Calculations 166 energy 62 unclassified drug 62 Density functional theory 61 mathematical analysis 58 priority journal 52 Química 50 chemical structure 46 Electronic structure 44 controlled study 42 Ab initio calculations 40 Quantum theory 40 chemistry 40 density 40 quantum mechanics 40 Theoretical calculations 39 Quantum chemistry 38 nonhuman 38 Molecular dynamics 37 Atoms 36 Física 32 geometry 32 Ciencias Exactas 30 Models, Molecular 30 model 30 quantum theory 30 theory 30 Crystal structure 28