Blog Archives

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)⁺

Heavy element quantum chemistry – the multiconfigurational approach

Cesium and barium as honorary d elements: CsN₇Ba as an example

When Does Gold Behave as a Halogen? Predicted Uranium Tetraauride and Other Mau₄ Tetrahedral Species, (M = Ti, Zr, Hf, Th)

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

Predicted Group 4 Tetra-azides M(N₃)₄ (M = Ti−Hf, Th):  The First Examples of Linear M−NNN Coordination

The ground state and electronic spectrum of CUO: a mystery

The Electronic Spectrum of Re₂Cl₈^2-:  A Theoretical Study