article 14 Density functional theory 7 chemistry 7 Molecular dynamics 6 Calculations 5 Quantum theory 5 Electronic structure 4 Free energy 4 Kinetics 4 Quantum chemistry 4 calculation 4 molecular dynamics 4 theoretical study 4 Density-functional-theory 3 Excited states 3 Ground state 3 Hamiltonians 3 Molecular Dynamics Simulation 3 Molecules 3 Potential energy 3 human 3 kinetics 3 simulation 3 Ab initio 2 Activation energy 2 Algorithms 2 Calcium compounds 2 Chemical analysis 2 Chemical bonds 2 Computer Simulation 2