An approach based on random sampling and density functional theory to identify highly stable structures of ABX3 compounds
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110304
Abstract: Abstract First-principle screening of the vast material space is one of the recently growing approaches to discover novel materials. However, without some sort of prior knowledge of materials’ structures, this can be computationally very expensive,… read more here.
Keywords: density functional; structures abx3; stable structures; abx3 compounds ... See more keywords
How Many Messenger RNAs Can Be Translated by the START Mechanism?
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DOI: 10.3390/ijms21218373
Abstract: Translation initiation is a key step in the protein synthesis stage of the gene expression pathway of all living cells. In this important process, ribosomes have to accurately find the AUG start codon in order… read more here.
Keywords: start mechanism; start; stable structures; start codon ... See more keywords
Revisiting the Most Stable Structures of the Benzene Dimer
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DOI: 10.3390/ijms25158272
Abstract: The benzene dimer (BD) is an archetypal model of π∙∙∙π and C–H∙∙∙π noncovalent interactions as they occur in its cofacial and perpendicular arrangements, respectively. The enthalpic stabilization of the related BD structures has been debated… read more here.
Keywords: benzene dimer; structures benzene; stable structures; revisiting stable ... See more keywords