The present review is concerned with quantum mechanical electronic structure calculations
on metal− organic frameworks (MOFs) to elucidate their properties and functionalities. There …

The latest experimental and theoretical studies on structural and dynamical properties of
lanthanoid (III) and actinoid (III) ions in water have been reviewed. In the last years, most of …

The hydroxypyridinone ligand 3, 4, 3-LI (1, 2-HOPO) is a promising agent for biological
decorporation of radionuclides, and allows spectroscopic detection of many lanthanide (Ln) …

Synchrotron radiation (SR) based techniques have been utilized with increasing frequency
in the past decade to explore the brilliant and challenging sciences of actinide‐based …

A major chemical challenge facing implementation of 225Ac in targeted alpha therapy—an
emerging technology that has potential for treatment of disease—is identifying an 225Ac …

Ionic radii of actinide (III) cations (from U (III) to Cf (III)) in aqueous solution have been
derived for the first time starting from accurate experimental determination of the ion–water …

Incorporation of economically or environmentally consequential polyvalent metals into iron
(oxyhydr) oxides has applications in environmental chemistry, remediation, and materials …

Ab initio molecular dynamics simulations at 300 K, based on density functional theory, are
performed to study the hydration shell geometries, solvent dipole, and first hydrolysis …

The ab initio calculation of charged supercells within density-functional theory is a
necessary step to access several important properties of matter. The relaxation volume of …

Everybody dreams to have X-ray eyes and discover the most invisible secrets of the world
around us. X-rays can probe matter (depth resolved) down to atomic resolution, if relying on …