This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …

Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and
automated exploration of molecular chemical space. Originally developed in Pracht et …

Catalyst discovery and optimization is key to solving many societal and energy challenges
including solar fuel synthesis, long-term energy storage, and renewable fertilizer production …

Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal‐
organic frameworks or biological macromolecules involve complex architectures and a large …

We introduce a machine learning method in which energy solutions from the Schrödinger
equation are predicted using symmetry adapted atomic orbital features and a graph neural …

Electrostatics and van der Waals (vdW) interactions are two major components of
intermolecular weak interactions. Electrostatic potential has been a very popular function in …

Next‐generation energy storage devices should be soft, stretchable, and self‐healable.
Previously reported self‐healable batteries mostly possess limited stretchability and rely on …

This comprehensive review covers recent advancements in utilizing various types of
polymers and their modifications as photocatalysts for the removal of pharmaceutical …

Since its discovery more than a century ago, the Friedel–Crafts reaction has manifested itself
as a powerful method for the introduction of carbon substituents to arenes. Despite its …

Inhalation of silica particles can induce inflammatory lung reactions that lead to silicosis
and/or lung cancer when the particles are biopersistent. This toxic activity of silica dusts is …