Repositorios 33

Density functional theory 201 Probability density function 140 article 88 density functional theory 77 Adsorption 43 Quantum theory 36 chemical structure 36 chemistry 36 Electronic structure 32 Molecular dynamics 32 priority journal 32 unclassified drug 32 calculation 28 Atoms 26 Mathematical models 26 Solvents 26 Computer simulation 24 Helium 22 Thermodynamics 22 nitric oxide 22 Molecules 21 Hamiltonians 20 Hydrogen bonds 20 Models, Molecular 20 Quantum Theory 20 Calculations 18 Computer Simulation 18 Density functional calculations 18 Models, Chemical 18 Phase interfaces 18