Medium- and high-entropy alloys (M/HEAs) mix several principal elements with near-equiatomic composition and represent a model-shift strategy for designing previously unknown materials in metallurgy1–8, catalysis9–14 and other fields15–18. One of the
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Says scientists have used supercomputers and a mathematical technique to determine the structure of the antibiotic molecule gramicidin-A, which contains 317 atoms. Using a computer instead of crystallography techniques reduced the time to determine the structure of gramicidin-A from 14 years to three ...
sparse multi-task settings, as encountered when modelling the structure activity matrix of a larger pharmaceutical company, pose an additional challenge. There are many diverse assays, but each of the assays has measurements only for a small fraction of compounds that are included in...
The roots of molecular modeling began with the notion that molecular geometry, energy, and various molecular properties can be calculated from mechanical-like models subject to basic physical forces. A molecule is represented as a mechanical system in which theparticles— atoms — are connected byspr...
With the advent of electrospray ionisation (ESI) and matrix-assisted laser desorption ionisation (MALDI), mass spectrometry (MS) is now routinely used to establish the molecular formulae of gold nanoclusters (AuNCs). ESI-MS has been used to monitor the s
Crystal structure of neutral endopeptidase (pdb-id: 1DMT), the only well characterized member opened new door to acquire structural knowledge of several members of this class of the protein[30]. The three-dimensional structure of ECE-1 was also solved with the co-crystallized metalloprotease ...
In the boron icosahedron, each atom is surrounded by 5 neighboring atoms and, as usual, with one more atom from the rest of the crystal. For this reason, the average coordination number of a boron-rich lattice ranges from 5 to 5+1=6. Figure 1. A regular icosahedron B12 with B-atoms...
In the present work, we consider typical cases of the formation of endofullerenes with single atoms inside in the aspect of the symmetry changes. For this purpose, we apply our original information-entropy-based formalism to the analysis of chemical processes [44]. Note that we do not look ...
The most likely structure from combinations of these atoms an element (we will call it X) got a cofiguration of 1##s^2##2##s^2##2##p^6##3##s^2##s##p^3## what molecule is moste likely to happened between this element and Mg? 1.MgX 2.##Mg_2##X 3.Mg##X_2## 4....