Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …

Abstract The Open Quantum Materials Database (OQMD) is a high-throughput database
currently consisting of nearly 300,000 density functional theory (DFT) total energy …

Solar driven catalysis on semiconductors to produce clean chemical fuels, such as
hydrogen, is widely considered as a promising route to mitigate environmental issues …

Colloidal CsPbX3 (X= Cl, Br, and I) nanocrystals have recently emerged as preferred
materials for light-emitting diodes, along with opportunities for photovoltaic applications …

Solid-state chemists have been consistently successful in envisioning and making new
compounds, often enlisting the tools of theoretical solid-state physics to explain some of the …

High-throughput density functional theory (HT DFT) is fast becoming a powerful tool for
accelerating materials design and discovery by the amassing tens and even hundreds of …

Single-layered molybdenum disulphide with a direct bandgap is a promising two-
dimensional material that goes beyond graphene for the next generation of nanoelectronics …

Monolayer molybdenum disulfide (MoS2) has attracted tremendous attention due to its
promising applications in high-performance field-effect transistors, phototransistors …

The ability to perform first-principles calculations of electronic and vibrational properties of
two-dimensional heterostructures in a field-effect setup is crucial for the understanding and …