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Comparative Study of Defect Reactivity in Graphene
We have applied dispersion corrected density functional theory to gauge the reactivity of the most common defects found in graphene. Specifically, we investigated single vacancies, 585 doubleExpand
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The chemotherapy of chagas' disease: an overview.
The review presents: a) a brief description of the disease; b) a summary of the most important metabolic targets so far identified in Trypanosome cruzi (T. cruzi) along with corresponding inhibitorExpand
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Monolayer and Bilayer Graphene Functionalized with Nitrene Radicals
The covalent functionalization of graphene with nitrene radicals has been investigated employing first principles calculations. Perfect graphene is very reactive against nitrene radicals and theExpand
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Assaying phenothiazine derivatives as trypanothione reductase and glutathione reductase inhibitors by theoretical docking and molecular dynamics studies.
A theoretical docking study, conducted on a sample of previously reported phenothiazine derivatives, at the binding sites of Trypanosoma cruzi trypanothione reductase (TR) and human erythrocyteExpand
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Thiophene adsorption on Single Wall Carbon Nanotubes and graphene
We investigated the adsorption of thiophene inside and outside Single Wall Carbon Nanotubes (SWCNTs) and onto graphene, employing periodic boundary conditions and the VDW-DF and LDA methodologies.Expand
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How is the stacking interaction of bilayer graphene affected by the presence of defects
The presence of Stone–Wales, single and double vacancy defect sites in bilayer graphene was studied by means of dispersion corrected density functional theory. Based on the analysis of the formationExpand
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[2 + 2] Cycloadditions onto graphene
Herein, we study [2 + 2] cycloadditions reactions onto graphene. We have found that owing to stacking, CH–π interactions and steric hindrance existing between the aromatic rings, the addition ofExpand
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Docking and molecular dynamics studies at trypanothione reductase and glutathione reductase active sites
Abstract. A theoretical docking study on the active sites of trypanothione reductase (TR) and glutathione reductase (GR) with the corresponding natural substrates, trypanothione disulfide (T[S]2) andExpand
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On the hydrogen addition to graphene
Herein, we report on a comparative study of the addition of hydrogen to graphene. The binding energies and structural parameters determined using Siesta are in excellent agreement with thoseExpand
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A first-principles study on the interaction between alkyl radicals and graphene.
The interaction between alkyl radicals and graphene was studied by means of dispersion-corrected density functional theory. The results indicate that isolated alkyl radicals are not likely to beExpand
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