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Using a combination of molecular orbital and molecular dynamics simulations, electronic and thermoelectric properties of GeSbTe model clusters are presented.
The unit cells of Ge13Sb20Te52, Ge7Sb12Te40 and Ge14Sb6Te26 model clusters are designed corresponding to GeSb2Te4, GeSb4Te7 and Ge2Sb2Te5 compositions in hexagonal phase, oriented in the c-axis direction.
In this model, clusters are represented by indicator functions.
The donor acceptor distances for hydrogen bonds in model clusters are equal to the experimental values since the optimizations were performed only for the H-atom positions.
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The overall shape of the model clusters was determined using Wulff constructions.
As region clustering did not significantly contribute to the mixed model, clustering was not included.
To mimic this, and to eliminate end effects, the DNA in the model cluster was circularized.
We employ a performance measure referred to here as Subspace Clustering Error (SCE) [ 8], which formula is summarized as follows: Let the model clustering be S and the clustering generated by a target algorithm be S'.
MULTICOM's outstanding performance in the extremely competitive 2014 CASP11 experiment proves that our large-scale QA approach together with model clustering is a promising solution to one of the two major problems in protein structure modeling.
Best-match stability of a cluster C, compared to a model clustering, is calculated as: where and refC i is the set of items in reference cluster i. DD-Weighted Gap Statistic (PC) Tibshirani et al. proposed a cluster validity index called the gap statistic, which is based on the within-cluster sum of squares (WCSS) of a clustering [ 37].
Four-helix bundle models of [4Fe 4S] clusters are among the most common systems to build and study these clusters.
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