Blog Archives

A theoretical study of the 2¹Ag ← 1¹Ag two-photon transition and its vibronic band in trans-stilbene

On the Electronic Structure of the UO₂ Molecule

Scandium Cycloheptanitride, ScN₇:  A Predicted High-Energy Molecule Containing an [η⁷-N₇]^3- Ligand

Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications

Molecular integrals by numerical quadrature. I. Radial integration

A theoretical study of the nitrogen clusters formed from the ions N₃⁻, N₅⁺, and N₅⁻

A Theoretical Study of the Structure of Tricarbonatodioxouranate

MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry

A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution

Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study