The effect of relaxation on the structural and electronic properties of a terbium superstoichiometric dihydride
Sign Up to like & getrecommendations! Published in 2017 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2017.06.017
Abstract: Abstract The electronic structure and equilibrium properties for the cubic rare earth superstoichiometric dihydride TbH 2.25 are calculated using the full-potential linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT) in the… read more here.
Keywords: density; relaxation structural; dihydride; effect relaxation ... See more keywords
Iron Dihydride Complex Stabilized by an All-Phosphorus-Based Pincer Ligand and Carbon Monoxide.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c01027
Abstract: PNP-pincer-stabilized iron carbonyl dihydride complexes are key intermediates in catalytic hydrogenation and dehydrogenation reactions; however, decomposition through these intermediates has been observed. This inspires the development of a PPP-pincer system that may show improved catalyst… read more here.
Keywords: pincer; iron; dihydride complex; dihydride ... See more keywords