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The electronic behavior of organic molecules, which could be considered as basic blocks of graphene nanoribbons, has been studied using Density Functional Theory and Non-Equilibrium Green Functions approaches. We have focused on the role that plays the molecule-metal contact, for this reason different configurations in the number and position of the contacts have been considered. We have noticed that...
In this work we have studied the electronic behavior of organic molecules that could be considered as basic blocks of graphene nanoribbons. We have focused on the role that plays the molecule-metal contact. Thus, the influence of the number and positions of those contacts is analyzed. To carry out the calculation we have used the Density Functional Theory and Non-Equilibrium Green Functions Approach.
Nitric oxide synthases (NOS) are heme proteins that have a cysteine residue as axial ligand, which generates nitric oxide (NO). The proximal environment, specifically H-bonding between tryptophan (Trp) 178 and thiolate, has been proposed to play a fundamental role in the modulation of NOS activity. We analyzed the molecular basis of this modulation by performing electronic structure calculations on...
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