Uranium nitride compounds are important molecular analogues of uranium nitride materials
such as UN and UN2 which are effective catalysts in the Haber–Bosch synthesis of …

To evaluate how halogen and actinide atoms affect the electronic structures and bonding
nature, we have theoretically investigated a series of the actinide halides An (TRENTIPS) X …

Osmium (II) PNP pincer complexes bearing a hemilabile pyridyl-pyrazolide (PyrPz) ligand
have been synthesised, and their reactivity towards Lewis acidic bismuth compounds has …

The [AnIV (DPA) 3] 2− series with An= Th, U, Np, Pu has been synthesized and
characterized using SC-XRD and vibrational spectroscopy. First principles calculations were …

The heteronuclear group 14 M-iron tetracarbonyl clusters MFe (CO) 4−(M= Si, Ge, Sn)
anions have been generated in the gas phase by laser ablation of M–Fe alloys and detected …

Heavy atom compounds represent a challenge for computational chemistry, due to the need
for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit …

The multiple bonds between actinide atoms and their derivatives are computationally
investigated extensively and compounds with an unsupported actinide–actinide bond …

Hybrid quantum mechanical/molecular mechanical Molecular Dynamics (QM/MM) is one of
the more prominent methods to investigate a wide range of chemical systems at the …