Results 161 to 170 of about 1,443 (193)

Redox Complexity in Sodium Manganese Hexacyanomanganate and Its Influence on Sodium‐Ion Storage Performance

open access: yesAdvanced Energy Materials, EarlyView.
The role of each Mn site in the Na3‐xMn[Mn(CN)6]·zH2O compounds’ redox activity was investigated using a combined experimental–computational approach, which shows that only the low‐spin Mn‐C site undergoes redox changes (Mn1+ to Mn4+), while high‐spin Mn‐N remains unchanged. The study confirms the presence of the Mn1+ intermediate and newly reveals its
Zhenying Li   +11 more
wiley   +1 more source

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

open access: yesAdvanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park   +19 more
wiley   +1 more source

A biology-based quality-diversity algorithm for drug repurposing in Alzheimer's disease using automated machine learning. [PDF]

open access: yesBioData Min
Shao S   +7 more
europepmc   +1 more source

In vivo imaging of the barrier properties of the glia limitans during health and neuroinflammation. [PDF]

open access: yesNat Commun
Hélie-Legoupil P   +17 more
europepmc   +1 more source

Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23. [PDF]

open access: yesJ Chem Theory Comput
Tkaczyk S   +4 more
europepmc   +1 more source

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