Repositorios 111 Catálogos de Bibliotecas 59 Revistas 1

article 288 calculation 247 Calculations 167 unclassified drug 62 Density functional theory 61 energy 61 mathematical analysis 58 priority journal 52 chemical structure 46 Electronic structure 44 Química 44 controlled study 42 Ab initio calculations 40 Quantum theory 40 chemistry 40 density 40 quantum mechanics 40 Quantum chemistry 38 Theoretical calculations 38 nonhuman 38 Molecular dynamics 37 Atoms 36 geometry 32 Models, Molecular 30 model 30 quantum theory 30 theory 30 Ciencias Exactas 28 Crystal structure 28 Física 28