Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize
key information about the partitioning of electrons among atoms in materials. The objective …

Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …

A combined theoretical and experimental study is performed in order to elucidate the effects
of linker functional groups on the photoabsorption properties of UiO-66-X materials. This …

Many population analysis methods are based on the precept that molecules should be built
from fragments (typically atoms) that maximally resemble the isolated fragment. The …

Defects play a critical role for the functionality and performance of materials, but the
understanding of the related effects is often lacking, because the typically low concentrations …

Density-functional theory methods and codes adopting periodic boundary conditions are
extensively used in condensed matter physics and materials science research. In 2016, their …

The synthesis of titanium–carboxylate metal–organic frameworks (MOFs) is hampered by
the high reactivity of the commonly employed alkoxide precursors. Herein, we present an …

Zinc gallate doped with chromium is a recently developed near-infrared emitting persistent
phosphor, which is now extensively studied for in vivo bioimaging and security applications …

Sodium‐ion batteries are alternatives for lithium‐ion batteries in applications where cost‐
effectiveness is of primary concern, such as stationary energy storage. The stability of …

Six new functionalized vanadium hydroxo terephthalates [VIII (OH)(BDC-X)]· n (guests)(MIL-
47 (VIII)-X-AS)(BDC= 1, 4-benzenedicarboxylate; X=− Cl,− Br,− CH3,− CF3,− OH,− OCH3; …