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cond-mat.mtrl-sci2026
Dynamic Kinetic Evaluation Favors Compositionally Diverse Multicomponent Alloy Nanoparticles for Hydrogen Evolution
Koki Otsuka, Anh Khoa Augustin Lu, Koji Shimizu +1
High-entropy alloy (HEA) nanoparticles offer chemically diverse catalytic sites, but identifying optimal compositions across their large design space remains challenging. We develo…
cond-mat.mtrl-sci2026
SevenNet-Polar for MultiTask Prediction of Energy, Forces, Stress, and Born Effective Charges: Development and Application to ZrO, LiPO, and Perovskites
Anh Khoa Augustin Lu, Shungo Arai, Yutack Park +3
Accurate prediction of the Born effective charge (BEC) tensor is crucial for modeling materials under electric fields but remains computationally expensive. To bridge this gap, we…