Repositorios 25 Catálogos de Bibliotecas 6

Density functional theory 205 density functional theory 79 article 76 chemical structure 34 chemistry 32 Adsorption 31 priority journal 30 unclassified drug 30 Probability density function 26 Electronic structure 24 Atoms 20 Models, Molecular 20 Solvents 20 calculation 20 Molecular dynamics 19 Quantum Theory 18 Química 18 controlled study 18 hydrogen bond 18 nitric oxide 18 Phase interfaces 16 Thermodynamics 16 oxygen 16 quantum mechanics 16 Article 14 Calculations 14 Computer Simulation 14 Conformations 14 Heme 14 Hydrogen bonds 14