MoS2 monolayers doped across the periodic table show p-type, n-type, metallic, and magnetic behavior, providing building ...

This month, researchers at University of Jyväskylä in Finland pulled off a breakthrough in hydrogen production. Led by ...

In a paper published today in Nature Synthesis , a team from the lab of University of Chicago Pritzker School of Molecular Engineering (UChicago PME ...

In a paper published today in Nature Synthesis, a team from the lab of University of Chicago Pritzker School of Molecular Engineering (UChicago PME) and Chemistry Department Prof. Paul Alivisatos ...

Advancements in quantum computing enable accurate modeling of chemical interactions, benefiting pharmaceuticals, clean energy, and manufacturing sectors.

Polymers are fundamental to our daily lives, serving as the core components for a wide array of goods, including clothing, packaging, transportation ...

Abstract: First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in accuracy ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. The choice of the exchange-correlation functional and dispersion correction ...

In this contribution we investigate how far multicomponent density functional theory (DFT) results can be improved by the admixture of Møller–Plesset (MP) perturbation theory electron–proton ...

Molecules and materials are made of atoms, which are held together by their electrons. These electrons act as a glue, determining the stability and properties of the chemical structure. Accurately ...

TL;DR: Skala is a deep-learning exchange–correlation functional for Kohn–Sham Density Functional Theory (DFT) that targets hybrid-level accuracy at semi-local cost, reporting MAE ≈ 1.06 kcal/mol on W4 ...