Blog Archives

Quantum chemical calculations show that the uranium molecule U₂ has a quintuple bond

The Electronic Spectrum of the UO₂ Molecule

How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH₁₂ Species

Local properties of quantum chemical systems: The LoProp approach

The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study

Study of the Mau₆ (M = Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold

Theoretical Search for Very Short Metal–Actinide Bonds: NUIr and Isoelectronic Systems

On the Mechanism of the cis−trans Isomerization in the Lowest Electronic States of Azobenzene:  S₀, S₁, and T₁

A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization

An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)⁺