Amorphous materials are metastable solids with only short-range order at the atomic scale,
which results from local intermolecular chemical bonding. The lack of long-range order …

Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …

Charge transfer and mass transport to catalytic sites are critical factors in photocatalysis.
However, achieving both simultaneously is challenging due to inherent trade-offs and …

Carbon allotropes have contributed to all aspects of people's lives throughout human
history. As emerging carbon-based low-dimensional materials, graphyne family members …

Lithium-sulfur batteries (LSBs) have been considered as a promising candidate for next-
generation energy storage devices, which however still suffer from the shuttle effect of the …

Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

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 …

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

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 …

A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …