Blog Archives

Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline

Quantum Chemical Characterization of Low-Energy States of Calicene in the Gas Phase and in Solution

Reaching the Maximum Multiplicity of the Covalent Chemical Bond

Pocket and antipocket conformations for the CH₄@C₈₄ endohedral fullerene

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