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 …

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

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

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

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 …

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 …

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 …

Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

Developing conjugated three-dimensional (3D) covalent organic frameworks (COFs) still
remains an extremely difficult task due to the lack of enough conjugated 3D building blocks …