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Titlebook: Design and Applications of Nanomaterials for Sensors; Jorge M. Seminario Book 2014 Springer Science+Business Media Dordrecht 2014 Ab-initi

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https://doi.org/10.1007/978-3-030-38800-3ective chiralities (6,6) and (7,0), exploring a broader range of functional molecules and gases. The behavior of individual carboxyl-functionalized CNTs deduced from the multiscale results consistently reflect what happens at a larger scale and provides useful insights regarding the experimental res
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Origins and Development of Formal Methods from Density Functional Theory and Transition State Theory respectively. These microscopic reaction rates are then provided as inputs in a Kinetic Monte Carlo approach, and the fuel oxidation process is modeled on a 2-D reactive surface representing the catalyst.
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Mariana Yollohtzin Tafoya GarcíaPc occur on G–COOH. HOMO-LUMO Gap (HLG) show higher values for the complexes than the fragment FG when the functionalization COO- is by the edge of graphene; giving account of a favorable adsorption of CoPc (CoTAPc) in agreement with the binding energies. For epoxide and hydroxyl (except for G-Vac)
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Design and Applications of Nanomaterials for Sensors
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