First principles investigation of the structural and bonding properties of hydrated actinide (IV) oxalates, An(C2O4)2·6H2O (An = U, Pu)
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.06.033
Abstract: Abstract The structural and bonding properties of actinide (IV) oxalates, U(C2O4)2·6H2O and Pu(C2O4)2·6H2O, are investigated using the generalized gradient approximation (GGA) to spin-polarized density functional theory (DFT) with van der Waals corrections. The GGA optimized… read more here.
Keywords: bonding properties; oxalates c2o4; spin; structural bonding ... See more keywords
Structural and bonding transformation of Al0.67CrCoCuFeNi high-entropy alloys during quenching
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2018.04.252
Abstract: Abstract Structural and bonding transformation of the Al0.67CrCoFeNi high-entropy alloys (HEA) during quenching is investigated by molecular dynamics simulations. At a high cooling rate, some short-ranged ordered clusters, such as FCC, HCP and BCC crystalline… read more here.
Keywords: bonding transformation; entropy alloys; transformation al0; structural bonding ... See more keywords
Structural and Bonding Analysis in Monomeric Actinide(IV) Oxalate from Th(IV) to Pu(IV): Comparison with the An(IV) Nitrate Series.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c01674
Abstract: Single-crystal X-ray diffraction (SC-XRD) structures and Raman spectra of a series of new isomorphous molecular An(IV)-oxalate compounds (Th, U, Np, and Pu) are reported. These complexes are crystallized with cobalt(III) hexamine ([Co(NH3)6]3+) as the counter… read more here.
Keywords: oxalate; series; structural bonding; comparison ... See more keywords
Structural and Bonding Characteristics of Potassium-Doped p-Terphenyl Superconductors
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b12616
Abstract: Recently, there is a series of reports by Wang et al. on the superconductivity in K-doped p-terphenyl (KxC18H14) with the transition temperatures ranging from 7 to 123 K. Identifying the structural and bonding characteristics is… read more here.
Keywords: bonding characteristics; characteristics potassium; doped terphenyl; structural bonding ... See more keywords
Uncommon structural and bonding properties in Ag16B4O10
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DOI: 10.1039/c9sc05185f
Abstract: Ag16B4O10 has been obtained as a coarse crystalline material via hydrothermal synthesis, and was characterized by X-ray single crystal and powder diffraction, conductivity and magnetic susceptibility measurements, as well as by DFT based theoretical analyses.… read more here.
Keywords: bonding properties; bonding; excess electrons; uncommon structural ... See more keywords