Blog Archives

Selective, Tunable O₂ Binding in Cobalt(II)−Triazolate/Pyrazolate Metal−Organic Frameworks

Unprecedented selectivity in molecular recognition of carbohydrates by a metal–organic framework

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications

Structural and Electronic Effects on the Properties of Fe₂(dobdc) upon Oxidation with N₂O

Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling

Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U₂O₇

Thermal Stabilization of Metal–Organic Framework-Derived Single-Site Catalytic Clusters Through Nanocasting

Separated-pair approximation and separated-pair pair-density functional theory

Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework

MOLCAS 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table