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Importantly, in this ensemble of 50 simulations we observed multiple instances of spontaneous inward release of Na+/Na2, the Na+ ion from the Na2 site.
In 3D simulations we observed different features related to the non-axisymmetry of the magnetospheric flow.
In two of the MD simulations we observed a conformational change that involved the breaking of the H-bond network holding loops A and B together.
In our numerical simulations, we observed a sharp transition in the network's response to conflicting external inputs as the environment continuously grew in size [10].
In our forest simulations, we observed higher NEE values only in the early successional stage; in the mature forest, the NEE fluctuated around zero (0.01 ± 0.77 Mg C∙(ha∙yr)−1 for 10 ha).
The new approach is iterative, and its complexity increases linearly with the number of iterations L. During the simulations, we observed that a small number of iterations (e.g., L = 10) is sufficient to ensure the convergence of the algorithm.
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However, in our ab initio simulations, we observe that a roaming H2 moiety can be formed from one α- and one β-hydrogen.
Based on time-resolved measurements following ultrafast double ionization of small alcohols and confirmed by molecular dynamics simulations, we observe that these H2 roaming chemical reactions occur in the 100 260 fs timescale.
Using molecular simulations, we observe equivalent correlated motions in β-sheet-rich proteins and show that these are associated both with their collective equilibrium fluctuations and with structural transitions between different functional states.
By contrast with the bicrystal simulations, we observe virtually identical activation energies for grain growth and GB diffusion.
However, based on 3D experiments and 2D simulations, we observe the same regimes of droplet generation in circular channels as in planar geometries, and with the same stability.
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