Blog Archives

Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study

Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO₂(Ng)₄ [Ng=Ne, Ar] Case

Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations

U and P₄ Reaction Products: A Quantum Chemical and Matrix Isolation Spectroscopic Investigation

The cis-[Ru^II(bpy)₂(H₂O)₂]²⁺ Water-Oxidation Catalyst Revisited

DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is Inadequate

Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal−Metal Triple-Bonded Tc₂X₄(PMe₃)₄ (X = Cl, Br) Complexes

On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds

Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment

Synthesis and Properties of a Fifteen-Coordinate Complex: The Thorium Aminodiboranate [Th(H₃BNMe₂BH₃)₄]