Coating of $$\hbox {C}_{60}$$C60 by para-$$\hbox {H}_2$$H2 and ortho-$$\hbox {D}_2$$D2: revisiting the solvation shell—CMMSE
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DOI: 10.1007/s10910-016-0679-7
Abstract: The solvation of Buckminsterfullerene $$\hbox {C}_{60}$$C60 by para-hydrogen and ortho-deuterium clusters has been modeled using a dedicated potential and path-integral molecular dynamics simulations at low temperature (2 K). The solvation shell obtained from the distribution of… read more here.
Keywords: solvation; solvation shell; hbox; c60 para ... See more keywords
Reconstructing the Anode Interface and Solvation Shell for Reversible Zinc Anodes.
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DOI: 10.1021/acsami.3c00168
Abstract: The attractive advantages of the Zn metal anode and water-based electrolyte, such as inherent safety and low cost, endow the zinc-ion batteries (ZIBs) with great potential in the future energy storage market. However, the severe… read more here.
Keywords: solvation shell; zinc; reconstructing anode; shell reversible ... See more keywords
Atomistic Insights into Structure and Dynamics of Neodymium(III) Complexation with a Bis-lactam Phenanthroline Ligand in the Organic Phase
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DOI: 10.1021/acsomega.2c02531
Abstract: Rare-earth elements (REEs) such as neodymium are critical materials needed in many important technologies, and rigid neutral bis-lactam-1,10-phenanthroline (BLPhen) ligands show one of the highest extraction performance for complexing Nd(III) in REE uptake and separation… read more here.
Keywords: solvation shell; structure; bis lactam; organic phase ... See more keywords