Improvements in the efficiency and availability of quantum chemistry codes, supercomputing
centers, and open materials databases have transformed the accessibility of computational …

In material science, traditional experimental and computational approaches require
investing enormous time and resources, and the experimental conditions limit the …

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 …

With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

Over the past decade, a combination of crystal structure prediction techniques and
experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides …

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

An atomistic understanding of dry-etching processes with reactive molecules is crucial for
achieving geometric integrity in highly scaled semiconductor devices. Molecular dynamics …

The discovery of multicomponent inorganic compounds can provide direct solutions to
scientific and engineering challenges, yet the vast uncharted material space dwarfs …

Low-dimensional hybrid organic–inorganic perovskites (HOIPs) are promising electronically
active materials for light absorption and emission. The design space of HOIPs is extremely …

While several studies confirmed that machine-learned potentials (MLPs) can provide
accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently …