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Published in 2023 at "Small"
DOI: 10.1002/smll.202300049
Abstract: Tuning the coordination environment and geometric structures of single atom catalysts is an effective approach for regulating the reaction mechanism and maximize the catalytic efficiency of single-atom centers. Here, a template-based synthesis strategy is proposed…
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Keywords:
electronic structural;
single atom;
geometric electronic;
co2 ... See more keywords
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Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2157-0
Abstract: Thioxylated peptide bond in simple dipeptides and tripeptides is found to amend the structural, optical and redox properties of the same relying on the position of substitution (N- and C-terminals). The electronic structural investigations show…
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Keywords:
structural optical;
density functional;
functional theoretical;
theoretical studies ... See more keywords
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Published in 2019 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-019-05290-7
Abstract: Electronic, structural, and magnetic properties of Li 0.5 FeAs, Na 0.5 FeAs, and K 0.5 FeAs were investigated using ab initio method. The crystal structure of undoped compounds, LiFeAs, NaFeAs, and KFeAs, is found to…
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Keywords:
doped compounds;
structural magnetic;
properties hole;
hole doped ... See more keywords
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Published in 2019 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2019.109350
Abstract: Abstract Allowing high transition metal (TM) ions doping concentrations makes the fluoroelpasolite crystals Cs2NaMF6 (M = Al, Ga) quite interesting in various laser applications. In this study, we explored the influence of the dopant ions on the…
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Keywords:
structural properties;
geometry;
cr3 fe3;
electronic structural ... See more keywords
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Published in 2021 at "Materialia"
DOI: 10.1016/j.mtla.2021.101170
Abstract: Abstract The material content of electrodes is very much important for improving the signal quality of surface electromyography (sEMG) in various environments, in particular, long-term monitoring. The electronic and structural properties of silver/silver chloride (Ag/AgCl),…
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Keywords:
substituted agcl;
electronic structural;
surface electromyography;
structural properties ... See more keywords
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Published in 2018 at "Solid State Communications"
DOI: 10.1016/j.ssc.2017.11.014
Abstract: Abstract It is predicted that the ZrCrCoZ(Z=B, Al, Ga, In) compounds with LiMnPbSn-type structure are half-metallic ferrimagnets with a large half-metallic gap by the first-principles calculations. The half-metallicity of the ZrCrCoZ(Z=B, Al, Ga, In) compounds…
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Keywords:
structural magnetic;
magnetic properties;
properties heusler;
electronic structural ... See more keywords
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Published in 2019 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b08729
Abstract: As an alternative to the conventional Haber–Bosch process for NH3 synthesis that operates under harsh conditions, an electrochemical process has recently been pursued. Here, using a joint experimen...
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Keywords:
structural origin;
activity trend;
trend transition;
electronic structural ... See more keywords
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Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.1c24304
Abstract: The accomplishment of seawater electrolysis to produce green hydrogen energy needs an efficient and durable electrocatalyst with high selectivity and corrosion resistance. Here we report a free-standing amorphous nanostructured oxygen evolution reaction (OER) electrocatalyst with…
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Keywords:
structural modification;
electronic structural;
seawater;
modification mn3o4 ... See more keywords
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Published in 2022 at "ACS nano"
DOI: 10.1021/acsnano.1c07693
Abstract: Most coal-to-product routes require complex thermal treatment to carbonize the raw materials. However, the lack of unified comparison of products made from different kinds of coals downplays the role of initial coal chemistry in high-temperature…
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Keywords:
laser annealing;
electronic structural;
chemistry;
coal ... See more keywords
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Published in 2019 at "npj Quantum Materials"
DOI: 10.1038/s41535-019-0145-4
Abstract: Rare-earth nickelates exhibit a metal–insulator transition accompanied by a structural distortion that breaks the symmetry between formerly equivalent Ni sites. The quantitative theoretical description of this coupled electronic–structural instability is extremely challenging. Here, we address…
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Keywords:
transition;
rare earth;
coupled electronic;
electronic structural ... See more keywords
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Published in 2021 at "RSC Advances"
DOI: 10.1039/d0ra08474c
Abstract: An optical, electronic and structural characterisation of three natural dyes potentially interesting for application in organic solar cells, curcumin (C21H20O6), bixin (C25H30O4) and indigo (C16H10N2O2), was performed.
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Keywords:
natural dyes;
bixin;
properties natural;
indigo ... See more keywords