Structural and Electronic Properties in Titanium-Doped Stannum Clusters: Comparison with Their Anions and Cations
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Cluster Science"
DOI: 10.1007/s10876-018-1384-4
Abstract: The neutral, anionic, and cationic SnnTi(0, ±1) (n = 1–10) units are researched computationally using a density functional theory. The optimized geometries of SnnTi(0, ±1) clusters illustrate that the most stable structures between the neutral, anionic, and… read more here.
Keywords: electronic properties; cationic; neutral anionic; stannum clusters ... See more keywords
Structural and electronic properties of neutral, anionic, and cationic M13(0, ±1) and M12Al(0, ±1) (M=Ga, Ge, In, Sn, and Sb) from density functional theory
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2019.06.034
Abstract: Abstract Using density functional theory (DFT), we discuss the structures of neutral, anionic, cationic d10 configuration clusters (Ga, Ge, In, Sn and Sb) and Al doping neutral, anionic, cationic d10 configuration clusters that contain 13… read more here.
Keywords: m13 m12al; neutral anionic; anionic cationic; electronic properties ... See more keywords
Structural and electronic properties of neutral and anionic magnesium clusters doped with two barium atoms
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.117622
Abstract: Abstract This paper reports systematic studies of small sized magnesium clusters doped with two barium atoms in both neutral and anionic species. The search, geometric optimization, and energy correction of stable and low-energy structures were… read more here.
Keywords: doped two; two barium; clusters doped; barium atoms ... See more keywords
Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemistry"
DOI: 10.1155/2017/3281684
Abstract: The chelation ability of divalent Mg, Ca, Fe, Co, Ni, Cu, Zn, and monovalent Cu ions by neutral and anionic forms of juglone has been investigated at DFT/B3LYP/6-31+G(d,p) level of theory in gas and aqueous… read more here.
Keywords: scavenging activity; anionic forms; chelation; forms juglone ... See more keywords