Ternary metal oxides are crucial components in a wide range of applications and have been
extensively cataloged in experimental materials databases. However, there still exist cation …

Complex materials science problems such as glass formation must consider large system
sizes that are many orders of magnitude too large to be solved by first-principles …

Defects are prevalent in two-dimensional (2D) materials due to thermal equilibrium and
processing kinetics. The presence of various defect types can affect material properties …

In fuel cell applications, the durability of catalysts is critical for large-scale industrial
implementation. However, limited synthesis controllability and spectroscopic resolution …

In the post-Moore's law era, the progress of electronics relies on discovering superior
semiconductor materials and optimizing device fabrication. Computational methods …

The design of new materials with special performances is still a great challenge, especially
for the deep-ultraviolet nonlinear optical materials in which it is difficult to balance large …

TiO 2 photocatalytic degradation, as an efficient, clean technology, is widely used in the
treatment of contaminated wastewater. To expand the absorption spectrum of TiO 2 from UV …

Efficiently exploring organic molecules through multi-step processes demands a transition
from conventional laboratory synthesis to automated systems. Existing platforms for machine …

Abstract Machine learning emerges to accelerate first-principles calculations in materials
discovery and property prediction, but developing high-accuracy prediction models requires …

The band alignment of semiconductors, insulators, and dielectrics is relevant to diverse
material properties and device structures utilizing their surfaces and interfaces. In particular …