Nature

Structure, optical properties, TD-DFT simulations for nanosecond and continuous laser irradiation of vanadium antimony borate glass doped with nickel ferrite

Structural, optical and luminescence properties of Fe 3+-doped mixed alkali zirconia-borate glasses for warm orange-red photonic applications The amorphous character of the glass samples was confirmed ...
Nature

Enhancing materials property prediction by leveraging computational and experimental data using deep transfer learning

The current predictive modeling techniques applied to Density Functional Theory (DFT) computations have helped accelerate the process of materials discovery by providing significantly faster methods ...
C&EN

Machine learning solves a long-standing DFT problem

Knowing where the electrons are within a molecule can go a long way to explaining its structure, its properties, and its reactivity. Chemists use density functional theory (DFT) methods, ...