Blog Archives

Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

Second Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions

Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands

CO₂ Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

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