Dynamic metal–organic frameworks (MOFs) represent a subgroup of frameworks featuring
unique performance, as they are capable of adapting their pore size and/or the orientation of …

A large number of functional and catalytic materials exhibit porosity, often on different length
scales and with a hierarchical structure. The assessment of pore sizes, pore geometry, and …

We present pyflosic, an open-source, general-purpose python implementation of the Fermi–
Löwdin orbital self-interaction correction (FLO-SIC), which is based on the python simulation …

We present an interpretation of Fermi‐orbital descriptors (FODs) and argue that these
descriptors carry chemical bonding information. We show that a bond order derived from …

Flexible metal–organic framework (MOF) compounds can exhibit very pronounced structural
changes, which may be favorable for gas storage and gas separation applications. The …

Accurate numerical calculations of porosities and related properties are of importance when
analyzing metal–organic frameworks (MOFs). We present porE, an open‐source, general …

129Xe NMR spectroscopy of nanomaterials, such as zeolites, can provide valuable
information on the nanostructure and physicochemical properties of adsorption. In the …

Recently, Trepte et al.[J. Chem. Phys., vol. 155, 2021] pointed out the importance of
analyzing dipole moments in the Fermi-Löwdin orbital (FLO) self-interaction correction (SIC) …

Dynamic nuclear polarization (DNP) is a proven technique to enhance NMR signal
intensities and effectively overcome the intrinsically low sensitivity of NMR spectroscopy. By …

Host–guest chemistry is a broad field encompassing non-covalent interactions in host–guest
systems, 1–3 including hydrogen bonding, hydrophobic forces, van der Waals forces, π–π …