Computational methods articles from across Nature Portfolio

This study reports on a closed-loop approach combining multiscale simulations, interpretable machine learning, experiments and techno-economic analysis for systematic plasma catalyst design, showing that alloys from noncritical minerals can potentially replace costly noble metals such as ruthenium for hydrogen production from ammonia decomposition under plasma conditions.

Artificial intelligence is transforming scientific discovery through (semi-)autonomous agents capable of reasoning, planning, and interacting with digital and physical environments. This Comment explores the foundations and frontiers of agentic science, outlining its emerging directions, current limitations, and the pathways for responsible integration into scientific practice.

More than a hundred quasicrystals have been found so far, but their thermodynamic stability has remained an open question. Extrapolating density functional theory calculations of ever larger clusters now show that two alloys are indeed ground states.

Predicting stable crystal structures for complex systems that involve multiple elements or a large number of atoms presents a formidable challenge in computational materials science. A recent study presents an efficient crystal-structure search method for this task, utilizing symmetry and graph theory.

Comprehensive device simulations reveal the potential of ultra-scaled field-effect transistors based on two-dimensional channel materials.

An article in Science Advances reports the computational design and experimental validation of Al-enriched refractory high-entropy alloys that combine high strength and ductility with reduced cost and good oxidation resistance.