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Molecular dynamics (MD) simulations, performed with embedded atom potentials, are used to understand the formation of defects following displacement cascades in Ni. Different empirical potentials, presenting large differences in stacking fault energy (SFE) ...
We have studied the liquid surface of sodium with extensive ab initio molecular dynamics simulations based on ensemble density-functional theory. We find clear evidence of layering in the direction perpendicular to the surface that persists to temperatures ...
In this paper, we describe two methods for computerized analysis of cryo electron tomography reconstructions of biomolecules. Both methods aim at quantifying the degree of structural flexibility of macromolecules and eventually resolving the inner dynamics ...
Insight into the conformations and aggregation of alginic acid was gained by measuring its diffusion coefficient at very dilute concentrations using fluorescence correlation spectroscopy. Both the pH and ionic strength (I) had an important influence on the ...
We formulate an approach to the size effect problem in ferroelectric-electrode systems where ab initio calculations are combined with a phenomenological framework. The parameters of the model can be extracted from the calculations, while experimentally ver ...
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Methods aimed at locating the position where a fault is occurred can be seen as part of a complex measurement system oriented at more general power quality purposes. This paper faces the comparison between two methods recently proposed in literature for fa ...
This Phase 2 Report demostrates that the technology available for long life semi-rigid pavements is not as developed as that for fully-flexible pavement types. Whereas the concept of long-life fully-flexible pavements has been adopted in some European pave ...
Molecular dynamics (MD) simulations are performed to assess the primary damage due to high-energy neutron irradiation in bcc tungsten. For short-range interactions two different universal potentials are used, while for long-range interactions, two empirica ...
Methods aimed at locating the position where a fault is occurred can be seen as part of a complex measurement system oriented at more general power quality purposes. This paper faces the comparison between two methods recently proposed in literature for fa ...
The functionality of conjugated polymer systems often relies on oxidations or reductions, in most cases mediated by the presence of counterions. The effect that the common counterion hexafluorophosphate (PF6-) has on the intermolecular interactions between ...