Exact(16)
Using first-principles calculations to identify structural characteristics and stabilities, we report three kinds of vacancy-ordered phases, stable, metastable and "faulted" structures among vast ZrC1−x configurations.
Specifically, we carried out first principles calculations to identify the ferromagnetic and half-metallic properties of Ni based half Heusler alloys XYZ (X = Ni; Y = Cr; Z = Si, Ge, Ga, Al, In, As).
In this study, we investigated the interaction between Mn solute atoms and different oxide inclusions (such as MgO, MgTi2O4, MgTiO3, Ti2O3, Ti3O5, Al2O3, MgAl2O4) experimentally and using first-principles calculations, to identify the oxides that can effectively lead to the formation of local Mn-depleted zones promoting the nucleation of intragranular ferrite.
In this paper, which is the theoretical complement to the experimental work, we analyzed crystallographic structures of EF-hands bound to various metals in order to determine the ligand distances and identities to compare to metal-ion size, charge, electronegativity, and coordination number and performed energy minimization calculations to identify possible mutations.
Spend some time on the calculations to identify the structure that serves your goals the best.
Pseudo-coupling: Some correlations between porosity and stress are used in flow calculations to identify compaction and dilation.
Similar(44)
Schumm (1956) has used the same calculation to identify the 'Rbwm'Rbwm
POP combines ligand binding site comparison analysis, protein ligand docking and electrostatic potential calculation to identify possible promiscuous protein ligand interactions throughout the proteasome.
(3) Finally, the EAF optimization uses the SINR calculation to identify the configurations that likely do not meet a SINR specification and to narrow down the search space of configurations.
Slight shifts in sample orientation precluded the use of a simple image calculation to identify photoactivated neurons.
Ten studies reported an a priori power calculation to identify a desired sample size, although only five of these studies reached their target sample size.
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