Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

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

Conversion of plastic wastes to fatty acids is an attractive means to supplement the sourcing
of these high-value, high-volume chemicals. We report a method for transforming …

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

Metal–organic frameworks (MOFs) are useful synthetic materials that are built by the
programmed assembly of metal nodes and organic linkers. The success of MOFs results …

We present a robust and efficient method to implicitly account for solvation effects in modern
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …

Epoxy resin thermosets (ERTs) are an important class of polymeric materials. However,
owing to their highly cross-linked nature, they suffer from poor recyclability, which …

Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

Synthetic high-performance fibers present excellent mechanical properties and promising
applications in the impact protection field. However, fabricating fibers with high strength and …

The quality of crystalline two-dimensional (2D) polymers,,,,–is intimately related to the
elusive polymerization and crystallization processes. Understanding the mechanism of such …