Blog Archives

Multiconfigurational quantum chemical methods for molecular systems containing actinides

Exploring the Actinide−Actinide Bond:  Theoretical Studies of the Chemical Bond in Ac₂, Th₂, Pa₂, and U₂

On the nature of the metal-metal multiple bond

Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp₂MI Compounds [M = Ce(III), U(III)]

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu₂O₂ Models

Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable ¹Ag Ground State

Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence

Prediction of new inorganic molecules with quantum chemical methods

A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry

The Characterisation of Molecular Alkali-Metal Azides