The recent rise of computational, data-driven research has significant potential to accelerate
materials discovery. Automated workflows and materials databases are being rapidly …

Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …

Autonomous reaction network exploration algorithms offer a systematic approach to explore
mechanisms of complex chemical processes. However, the resulting reaction networks are …

The adsorption energies of molecular adsorbates on catalyst surfaces are key descriptors in
computational catalysis research. For the relatively large reaction intermediates frequently …

To date, battery research largely follows an “Edisonian” approach based on experimental
trial-and-error in contrast to a systematic strategy of design-of-experiments. Battery …

Understanding crystalline structures based on their chemical bonding is growing in
importance. In this context, chemical bonding can be studied with the Crystal Orbital …

The shift of energy production towards renewable, yet at times inconsistent, resources like
solar and wind have increased the need for better energy storage solutions. An emerging …

With massive influx of new funding and emergence of modern facilities and centers, the area
of semiconductor manufacturing and processing has attained national and global …

Autonomous atomistic computations are excellent tools to accelerate the development of
heterogeneous (electro-) catalysts. In this perspective, we critically review the achieved …

Vanadium dioxide is a promising material for energy-saving and smart switching
applications due to its reversible metal-to-insulator transition (MIT) accompanied by swift …