DFT

Effect of Iron Isomorphic Substitution in Mg:Al and Zn:Al-Layered Double-Hydroxide Structures by Means of First Principle Calculations
Layered double hydroxides (LDHs) are important components in terrestrial and extra-terrestrial environments. The presence of iron in …
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Effects of the cation ordering in Mg:Al and Zn:Al layered double hydroxides on crystallographic and spectroscopical properties by means of first principles calculations
Layered double hydroxides (LDH) are interesting materials due to their high absorption and catalytic properties. Their applications in …
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Experimental and theoretical studies on the intercalation of naproxen into the Mg2Al and Zn2Al Layered Double Hydroxides by ion exchange reaction
In this work, Layered Double Hydroxide (LDH) materials carrying the worldwide administered non-steroidal anti-inflammatory drug …
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DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2
Norsethite, BaMg(CO3)2, is an interesting mineral that can be used to investigate processes leading to the formation of dolomite and …
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A Tungstate Chemical Garden
Tungstate chemical gardens have been prepared for the first time. The synthesis was carried out using cobalt(II) chloride and sodium …
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