Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

We present critic 2, a program for the analysis of quantum-mechanical atomic and molecular
interactions in periodic solids. This code, a greatly improved version of the previous critic …

Bermuda triangle: The first molecule containing a cyclic three‐membered Sn C P ring
has been synthesized and characterized. This SnII P Lewis pair reacts at room …

It is known that breaking the scaling relations between the adsorption energies of* O,* OH,
and* OOH is paramount in catalyzing more efficiently the reduction of O2 in fuel cells and its …

Today's world faces a serious problem of heavy metal contamination in water, which can
lead to serious health and environmental problems. In this work, an efficient and selective …

Theoretical calculations (density functional theory with the scalar relativistic ZORA
Hamiltonian) have been performed to obtain the energy and Gibbs free energy of formation …

Advancing the field of chemical separations is important for nearly every area of science and
technology. Some of the most challenging separations are associated with the americium …

An efficient method for computing the quantum theory of atoms in molecules (QTAIM)
topology of the electron density (or other scalar field) is presented. A modified Newton …

The molecular structure can be defined quantum mechanically thanks to the theory of atoms
in molecules. Here, we report a new molecular model that reflects quantum mechanical …

We introduce TopoMS, a computational tool enabling detailed topological analysis of
molecular and condensed‐matter systems, including the computation of atomic volumes and …