Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of artificial intelligence (AI) techniques integrated ...

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...

Figure 1. Various methodologies are utilized in the simulation of materials and materials, such as quantum mechanical calculations at the nanometer (nm) level, classical mechanical force fields at the ...

Title: Putting density functional theory to the test in machine-learning accelerated discovery for transition metal chemistry Abstract: Many compelling functional materials and highly selective ...