Blog Archives

Crystal structure of octabromoditechnetate(iii) and a multi-configurational quantum chemical study of the δ→δ* transition in quadruply bonded [M₂X₈]²⁻ dimers (M = Tc, Re; X = Cl, Br)

Systematic truncation of the virtual space in multiconfigurational perturbation theory

Generating Cu^II–Oxyl/Cu^III–Oxo Species from Cu^I–α-Ketocarboxylate Complexes and O₂: In Silico Studies on Ligand Effects and CH-Activation Reactivity

The chemiionization reactions Ce + O and Ce + O₂: Assignment of the observed chemielectron bands

Binding Motifs for Lanthanide Hydrides: A Combined Experimental and Theoretical Study of the MH_x(H₂)_y Species (M = La−Gd; x = 1−4; y = 0−6)

Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry

A theoretical study of the ground state and lowest excited states of PuO^0/+/+2 and PuO₂^0/+/+2

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds

Helicate Extension as a Route to Molecular Wires

Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O₂