At its core, reticular chemistry has translated the precision and expertise of organic and
inorganic synthesis to the solid state. While initial excitement over metal–organic …

Computational screening methods have changed the way new materials and processes are
discovered and designed. For adsorption-based gas separations and carbon capture, recent …

This review spotlights the role of atomic‐level modeling in research on metal‐organic
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …

Machine learning (ML) using data sets of atomic and molecular force fields (FFs) has made
significant progress and provided benefits in the fields of chemistry and material science …

Very recently the closely related fields of molecular spin qubits, single ion magnets and
single atom magnets have been shaken by unexpected results. We have witnessed a jump …

There is currently a push towards big data and data mining in materials research to
accelerate discovery. Zeolites, metal–organic frameworks and other related crystalline …

The realization of quantum information processing would disrupt the status quo in the realm
of computation; the extraordinary power of a hypothetical quantum computer motivates …

The development of first-principles-quality reactive atomistic potentials for organic–inorganic
hybrid materials is still a substantial challenge because of the very different physics of the …

Metal–organic frameworks (MOFs) as photocatalysts and photocatalyst supports combine
several advantages of homogeneous and heterogeneous catalyses, including stability, post …

Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid
materials, which are interesting for a wide range of possible applications. For a meaningful …