Calculations 10 ab initio calculation 8 Ab initio 7 article 7 Electronic structure 6 Molecular dynamics 6 Density functional theory 5 theoretical study 5 Ab initio electronic structure methods 4 Ab initio molecular dynamics 4 Computation theory 4 Electronic properties 4 Electronic structure theory 4 Quantum chemistry 4 Ab initio calculations 3 Equation-of-state 3 Equations of state 3 Excited states 3 Ab initio molecular dynamics simulation 2 Chemical bonds 2 Graphene 2 Ground state 2 Improved Lennard–Jones 2 Numerical methods 2 Perturbation techniques 2 Reaction kinetics 2 Wave functions 2 ab initio 2 ab initio calculations 2 astrochemistry 2