Blog Archives

Defining the Proton Topology of the Zr₆-Based Metal-Organic Framework NU-1000

Pyrene-Edged Fe^II₄L₆ Cages Adaptively Reconfigure during Guest Binding

Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Application

Harnessing redox activity for the formation of uranium tris(imido) compounds

Diabatization Based on the Dipole and Quadrupole: The DQ Method

Multi-Configuration Pair-Density Functional Theory

Are Zr₆-based MOFs Water Stable? Linker Hydrolysis vs. Capillary-Force-Driven Channel Collapse

Reversible CO Binding Enables Tunable CO/H₂ and CO/N₂ Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations

Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon and Nitrogen

Preface for the Forum on Insights into Spectroscopy and Reactivity from Electronic Structure Theory