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A series of 20 halogen bonded complexes of the types R–Br•••Br− (R is a substituted methyl group) and R´–C≡C–Br•••Br− are investigated at the M06-2X/6–311+G(d,p) level of theory. Computations using a point-charge (PC) model, in which Br− is represented by a point charge in the electronic Hamiltonian, show that the halogen bond energy within this set of complexes is completely described by the interaction...
The gas sensing performance of graphene could be unusually improved by decoration of various atoms on its sheet based on experimental and theoretical calculations. Considering that, as yet, experimental development on boron decorated graphene (BG) is still very rare; in this investigation, we used first-principle calculations to study the electrochemical properties of pure graphene (PG) in addition...
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