The study of magnetic properties in semiconductors using first-principles calculations has emerged as a pivotal area in material science, merging fundamental quantum mechanical theories with advanced ...
This review paper published in AI & Materials explores the implementation of first-principles calculation method within high-entropy carbides ceramics (HECCs) research, specifically examining its role ...
Researchers performed computation of reaction kinetic information from first-principles calculations based on quantum mechanics, and developed methods and programs to carry out kinetic simulations ...
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