Blog Archives

Hopping Transport and Rectifying Behavior in Long Donor-Acceptor Molecular Wires

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