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Third and fifth group atoms, named triel and pnicogen, respectively, were used for graphene doping. AlP and AlN structures were selected as co-doped graphene-based catalysts. The electronic structure and catalytic properties of binary AlN, AlP co-doped graphene were investigated through density functional theory (DFT). Results show that the AlP co-doped graphene strictly enhances the oxygen reactivity...
Creating input files to atomistic simulations and quantum chemical calculations in the CP2K software package can be a challenge. Here, we present a new graphical user interface to reduce the complexity of the work needed to run a CP2K calculation as well as the risk for making mistakes. The program is called CP2K Editor, and it provides a user-friendly interface for both new and experienced users...
Set the date range to filter the displayed results. You can set a starting date, ending date or both. You can enter the dates manually or choose them from the calendar.