F. Viñes

When size determines crystal structure: crossover between cubic and hexagonal structures of molybdenum carbide nanoparticles.

Molybdenum carbide (MoC) nanoparticles (NPs) have attracted extensive interest due to their superior catalytic performance, yet studying the properties of realistic, experimental-scale models by means of first principles-based methods remains computationally unfeasible. Here, an efficient on-the-fly machine learning fo...