Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …

Photocatalytic overall water splitting can be achieved using Z-scheme systems that mimic
natural photosynthesis by combining dissimilar semiconductors in series. However, coupling …

We report the connection between the stacking order and magnetic properties of bilayer CrI3
using first-principles calculations. We show that the stacking order defines the magnetic …

Atomically thin boron nitride (BN) nanosheets are important two-dimensional nanomaterials
with many unique properties distinct from those of graphene, but investigation into their …

In this study, metal oxides (CuO, Ag 2 O, In 2 O 3) modified MoTe 2 were selected to
investigate its adsorption and detection properties for three typical industrial toxic gases (NH …

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 …

We report valence and conduction band densities of states measured via ultraviolet and
inverse photoemission spectroscopies on three metal halide perovskites, specifically …

Natural gas must be dehydrated before it can be transported and used, but conventional
drying agents such as activated alumina or inorganic molecular sieves require an energy …

We investigate the performance of the dispersion correction D3 with and without an explicit
three-body dispersion term for the energetic and structural properties of rare gas and …