Flexible porous frameworks are at the forefront of materials research. A unique feature is
their ability to open and close their pores in an adaptive manner induced by chemical and …

Renewable energy remains a prominent research hotspot because of its potential to reduce
the global reliance on fossil fuels, which is experiencing a significant decline. Additionally, it …

Metal-organic frameworks (MOFs) have recently gained wide interest as candidate materials
for nuclear waste immobilization. While the fundamental thermodynamic properties, such as …

Metal–organic frameworks (MOFs) possess tuneable properties and a variety of important
applications in the areas of catalysis, adsorption, gas storage, and separation, among …

The identification of suitable density functional methods for predicting the properties of
nanoporous composite materials is highly significant in the field of chemical and material …

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 …

Metal–organic frameworks (MOFs) have premium exceptional properties for a variety of
functions, such as gas separation and storage and catalysis. The large variety of possible …

The NMR chemical shift of the xenon isotope 129Xe inside the metal–organic frameworks
(MOFs) UiO-66 and UiO-67 (UiO–University of Oslo) has been investigated both with density …

Within the present contribution, we describe solid-state NMR spectroscopic studies of the
paddle wheel unit in the prototypic flexible MOF compound DUT-8 (M)(M= Ni, Co, Zn). The …