Results 221 to 230 of about 30,269 (267)

Development and Applications of a Magnetism‐Aware General‐Purpose Atomic Cluster Expansion Potential for the Fe‐O‐H Ternary System

open access: yesAdvanced Science, EarlyView.
Hydrogen‐driven iron oxide reduction, water‐iron corrosion, and hydrogen embrittlement of metallic iron share the same Fe‐O‐H chemistry. A general‐purpose Atomic Cluster Expansion potential covers this chemistry across the full concentration range with explicit Ising‐like treatment of magnetism.
Baptiste Bienvenu   +5 more
wiley   +1 more source

A Physically Informed QUBO Model for π‑Stacking Interactions in Molecular Docking Problems. [PDF]

open access: yesACS Omega
Beneventi A   +7 more
europepmc   +1 more source

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