L Wittmann, I Gordiy, M Friede… - Physical Chemistry …, 2024 - pubs.rsc.org
Efficient dispersion corrections are an indispensable component of modern density functional theory, semi-empirical quantum mechanical, and even force field methods. In this …
CAP Goodwin, RW Adams, AJ Gaunt… - Journal of the …, 2024 - ACS Publications
Comparison of bonding and electronic structural features between trivalent lanthanide (Ln) and actinide (An) complexes across homologous series' of molecules can provide insights …
BM Rotermund, SP Mezyk, JM Sperling… - The Journal of …, 2024 - ACS Publications
Despite the availability of transuranic elements increasing in recent years, our understanding of their most basic and inherent radiation chemistry is limited and yet …
Covalency is often considered to be an influential factor in driving An3+ vs. Ln3+ selectivity invoked by soft donor ligands. This is intensely debated, particularly the extent to which …
We report the small‐scale synthesis, isolated yield, single‐crystal X‐ray structure, 1H NMR solution spectroscopy/solid‐state UV/Vis‐nIR spectroscopy, and density functional theory …
There is significant interest in ligands that can stabilize actinide ions in oxidation states that can be exploited to chemically differentiate 5f and 4f elements. Applications range from …
TV Fetrow, JP Grabow, J Leddy, SR Daly - Inorganic chemistry, 2021 - ACS Publications
Low-valent uranium coordination chemistry continues to rely heavily on access to trivalent starting materials, but these reagents are typically prepared from uranium turnings, which …
An approach to obtaining substantial amounts of data from a hazardous starting material that can only be obtained and handled in small quantities is demonstrated by the investigation of …
Direct comparison of homologous molecules provides a foundation from which to elucidate both subtle and patent changes in reactivity patterns, redox processes, and bonding …