An overview for DFT application on arsenic behavior in coal-fired power plants

Metal-assisted core–shell plasmonic nanoparticles for small molecule biothiol analysis and enantioselective recognition

“…Density functional theory simulations were performed on all structures using the Vienna Ab initio simulation (VASP) package, 40 implemented within the generalized gradient approximation (GGA) and Perdew–Burke–Ernzerhof (PBE) function for the calculation of geometries and formation energy ( E binding ). 41 In present simulations, the total energy and residual force were convergent to an accuracy of 10 −4 eV and 10 −2 eV Å −1 , respectively, using a plane-wave energy cutoff of 450 eV.…”