Density functional theory Adsorption 97 Electronic structure 65 Electronic properties 57 Optical properties 39 Graphene 37 Magnetic properties 36 more ... Computational chemistry 34 Stability 34 Bond dissociation energy 31 Reaction mechanism 31 Molecular dynamics 26 Charge transfer 24 Detonation properties 23 O 23 Density of states 22 Ab initio calculations 21 Modeling and simulation 21 Molecular modeling 21 Doping 20 Heats of formation 20 Crystal structure 19 Sensor 19 Hydrogen bonding 18 Molecular dynamics simulation 18 Thermodynamic properties 18 Catalysis 17 Kinetics 16 clusters 16 Adsorption energy 15 less ...