Publications by authors named "M Vasiliu"
The redox properties of the actinides in aqueous solution are important for fuel production/reprocessing and understanding the environmental impact of nuclear waste. The redox potentials for U, Np, Pu, and Am in oxidation states from 0 up to VII (as appropriate) in aqueous solutions have been predicted at the density functional theory level with the B3LYP functional, Stuttgart small core pseudopotential basis sets for the actinides, and explicit (30HO molecules)/implicit treatment of the aqueous solvent using the self-consistent reaction field COSMO and SMD approaches for the implicit solvation. The predictions of the structural parameters of clusters incorporating first and second solvation shells are consistent with the available experimental data.
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- The study predicts ligand binding energies (LBEs) for various types of carbenes interacting with different metal groups using advanced computational methods.
- It highlights that alkali and alkaline earth metals exhibit ionic bonding characteristics, while group 10 and 11 metals display covalent-like bonding, influenced by the nature of electron donation.
- The research improves understanding of how NHCs interact with metals, which can guide the design of new systems utilizing these interactions.
Article Synopsis
- The study examines the hydrolysis reactions of actinide oxides ThO, PaO, UO, and triplet NpO, using advanced computational methods (CCSD(T) and B3LYP) to understand their energetics.
- Hydrolysis begins with the formation of a Lewis acid/base adduct with water, leading to proton transfer and the formation of dihydroxide, which continues until the oxide is fully hydrolyzed.
- ThO shows a preference for reacting at terminal oxo groups, while UO and NpO react at bridging oxygens; overall, UO and NpO formations are more favored when more water molecules are added, with stability decreasing as hydroxyl groups increase.
Article Synopsis
- The synthesis of fluorine, long thought impossible, was finally achieved in 1986 but remains under-studied.
- There were doubts about the stability of MnF, as it was thought to decompose spontaneously, but new experiments and electronic calculations have clarified its behavior.
- The process of fluorine elimination involves adding excess SbF to trigger a mechanism that uses tridentate anions to facilitate the release of fluorine.