Alkali Metal (Li, Na, K, Rb, Cs) Mediation in Magnesium Hexamethyldisilazide [Mg(HMDS) ₂ ] Catalysed Transfer Hydrogenation of Alkenes

Shifts in the ESR Spectra of Alkali-Metal Atoms (Li, Na, K, Rb) on Helium Nanodroplets

He-droplet-induced changes of the hyperfine structure constants of alkali-metal atoms are investigated by a combination of relativistically corrected ab initio methods with a simulation of the helium density distribution based on He density functional theory. Starting from an accurate description of the variation of the hyperfine structure constant in the M-He diatomic systems (M=Li, Na, K, Rb)...

Reply to "Comment on 'Total-energy calculations of solid H, Li, Na, K, Rb, and Cs' "

Investigating the M*He exciplexes, M={Li,Na,K,Rb,Cs,Fr}: density functional approach.

Potential curves for the ground and the first lowest excited states of the MHe (where M={Li,Na,K,Rb,Cs,Fr}) exciplexes are calculated using the density functional theory (DFT) formalism. Relativistic calculations are carried out with and without spin-orbit (SO) coupling effect, using a zeroth order regular approximation (ZORA) approach. The depth De and position Re parameters of the potential c...

Alkali metals (Li, Na, and K) in methyl phosphodiester hydrolysis.

The phosphodiester linkage central to biological systems has been modeled by methyl phosphodiester (MPDE) in various theoretical and experimental studies. Under physiological conditions, hydrolysis of the phosphodiester is negligible, however this process can be catalyzed in the presence of metal ions. To understand the role of alkali metals in MPDE hydrolysis and, in particular, how it influen...

Temporary negative-ion states of Na, K, Rb, and Cs.