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Published in 2022 at "Chemphyschem"
DOI: 10.1002/cphc.202200035
Abstract: Abstract We studied the formation of AuRh nanoalloys (between 20–150 atoms) in the gas phase by means of Molecular Dynamics (MD) calculations, exploring three possible formation processes: one‐by‐one growth, coalescence, and nanodroplets annealing. As a…
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Keywords:
exploring aurh;
nanoalloys computational;
aurh nanoalloys;
computational perspective ... See more keywords
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Published in 2019 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2018.10.048
Abstract: Abstract Hard and superhard materials are essential for a myriad of scientific, biomedical, and industrial applications. Their ability to resist indentation stems from the relationship between the crystal structure, chemical composition, and microstructure. The complexity…
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Keywords:
superhard materials;
length scales;
materials computational;
computational perspective ... See more keywords
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Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.12.015
Abstract: Abstract This paper deals with combined theoretical and experimental study of geometric, electronic and vibrational properties of 2-chlorothioxanthone (CTX) molecule which is potential photosensitizer. The FT-IR spectrum of CTX in solid phase was recorded in…
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Keywords:
perspective vibrational;
analysis;
computational perspective;
spectra ... See more keywords
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Published in 2018 at "Frontiers in Pharmacology"
DOI: 10.3389/fphar.2018.01144
Abstract: Naturally occurring small molecules include a large variety of natural products from different sources that have confirmed activity against epigenetic targets. In this work we review chemoinformatic, molecular modeling, and other computational approaches that have…
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Keywords:
methyltransferases natural;
dna methyltransferases;
natural sources;
sources computational ... See more keywords
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Published in 2022 at "Nutrients"
DOI: 10.3390/nu14020274
Abstract: Coronavirus disease 2019 (COVID-19) was declared a pandemic at the beginning of 2020, causing millions of deaths worldwide. Millions of vaccine doses have been administered worldwide; however, outbreaks continue. Probiotics are known to restore a…
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Keywords:
covid computational;
role probiotics;
management covid;
computational perspective ... See more keywords