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Published in 2020 at "Russian Chemical Bulletin"
DOI: 10.1007/s11172-020-2932-2
Abstract: The study is concerned with structural rearrangements in the crystals of heterospin complexes Cu(hfac)2 with nitroxide radicals LR (hfac is hexafluoroacetylacetonate, LR is 2-(1-R-1H-pyrazol-4-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl, R is Et or Allyl) induced by increasing pressure from 10−4…
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Keywords:
heterospin complexes;
temperature induced;
effect increasing;
increasing pressure ... See more keywords
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Published in 2020 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2020.e00481
Abstract: Abstract The structural, elastic, and mechanical properties of hydroxyapatite (HAp) were investigated by generalized gradient approximation (GGA) in the functional form by Perdew, Bruke, and Ernzerhof (PBE) exchange-correlation functional using density-functional theory. Our calculated equilibrium…
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Keywords:
properties hydroxyapatite;
elastic constants;
mechanical properties;
increasing pressure ... See more keywords
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Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.115341
Abstract: Abstract This work deals with the effect of increasing pressure at 298.15 K on the structure and hydration shell properties of ions in infinitely diluted solutions. Results were obtained from NPT Monte Carlo simulations at various…
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Keywords:
ion;
shell;
pressure;
increasing pressure ... See more keywords
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Published in 2020 at "RSC Advances"
DOI: 10.1039/d0ra03248d
Abstract: Understanding the compressive behavior of ammonia ice is an enduring topic due to its salient implications in planetology and the origin of life as well as its applications in agriculture and industry. Currently, the most…
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Keywords:
increasing pressure;
ice;
ammonia ice;
compressive behavior ... See more keywords