Blog Archives

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe₂(dobdc)

Cation Templating and Electronic Structure Effects in Uranyl Cage Clusters Probed by the Isolation of Peroxide-Bridged Uranyl Dimers

Catalytic Silylation of Dinitrogen with a Dicobalt Complex

Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer

Cooperative Insertion of CO₂ in Diamine-Appended Metal-Organic Frameworks

Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides

Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics