A series of 27 composite structures,consisting of superhalogen and Brφnsted acid,is designed and systematically studied based on combined ab initio and DFT calculations focusing on their potentials as
Black phosphorus is a layered semiconducting allotrope of phosphorus with high carrier mobility.Its monolayer form,phosphorene,is an extremely fashionable two-dimensional material which has a promisin
Global minimum energy structures for(TiO2)n,n ≤ 384 [1],and(ZnO)n,n ≤ 168 [2],were determined theoretically by using a novel bottom-up evolutionary algorithm followed by a local geometry optimization
Deciphering the structural determinants of protein-protein interactions(PPIs)is essential to gain a deep understanding of many important biological functions in the living cells.