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A nanoscale understanding of the complex dynamics of large molecules at surfaces is essential for the bottom-up design of molecular nanostructures. Here we show that we can change the diffusion coefficient of the complex organic molecule known as Violet Lander (VL, C(108)H(104)) on Cu(110) by two orders of magnitude by using the STM at low temperatures to(More)
We report the first detailed fully atomistic molecular dynamics study of the encapsulation of symmetric (C(60)) and asymmetric fullerenes (C(70) and C(78)) inside single-walled carbon nanotubes of different diameters. Different ordered phases have been found and shown to be tube diameter dependent. Rotational structural disorder significantly affecting the(More)
The integration of post-wimp computer interfaces arises as an alternative to meet individual limitations of each one, considering both interaction components and feedbacks to users. Tangible interfaces can present restrictions referring to physical space on tabletop architectures, which limits the manipulation of objects and deprecates the interactive(More)
In this paper we study the role played by substituent effects on reactivity and NLO properties of ortho-, meta- and para- dicarba-closo-dodecarborane derivatives at B3LYP/6-31G(d,p) level of theory. In addition correlations with Hammett parameters of the substituents were established. In accordance with obtained results the reactivity properties of(More)
The structure, stability, electronic properties and chemical reactivity of X/B/N triple-doped graphene (TDG) systems (X=Al, Si, P, S) are investigated by means of periodic density functional calculations. In the studied TDGs the dopant atoms prefer to be bonded to one another instead of separated. In general, the XNB pattern is preferred, with the exception(More)
Tetracyclines are an old class of molecules that constitute a broad-spectrum antibiotics. Since the first member of tetracycline family were isolated, the clinical importance of these compounds as therapeutic and prophylactic agents against a wide range of infections has stimulated efforts to define their mode of action as inhibitors of bacterial(More)
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