Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels,
reducing the impact of global warming, and providing solutions to environmental pollution …

Atomic‐scale modeling and understanding of materials have made remarkable progress,
but they are still fundamentally limited by the large computational cost of explicit electronic …

Until recently, computational tools were mainly used to explain chemical reactions after
experimental results were obtained. With the rapid development of software and hardware …

The astonishing progress achieved in perovskite solar cells in recent years has coincided
with the growing interest in machine learning (ML) for material discovery, and the number of …

We provide a brief discussion of “What is machine learning?” and then give a number of
examples of how these methods have recently aided the design and discovery of new …

Abstract 2D oxide nanomaterials constitute a broad range of materials, with a wide array of
current and potential applications, particularly in the fields of energy storage and catalysis …

Artificial intelligence (AI) is the most important new methodology in scientific research since
the adoption of quantum mechanics and it is providing exciting results in numerous fields of …

Crystallographic facets in a crystal carry interior properties and proffer rich functionalities in a
wide range of application areas. However, rational prediction, on‐demand customization …

The future of the energy industry and green transportation critically relies on exploration of
high-performance, reliable, low-cost, and environmentally friendly energy storage and …

Recently, artificial intelligence is one of the most cited areas in chemistry. Chemistry and
Artificial Intelligence are inextricably linked! Artificial Intelligence and Chemistry applications …