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openalexChemRxiv2026-07-24

Capturing many-body effects for metal ions in aqueous phase through developing specialized machine learning force fields

Madelyn Smith, Pengfei Li

Metal ion–ligand interactions govern reactivity, bioavailability, and catalytic function across chemistry and biology, yet the many-body effects underlying water exchange around multivalent metal ions remain difficult to capture with classical force fields. Ab initio molecular dy…

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openalexProceedings of the National Academy of Sciences2026-07-24

A unified machine-learning framework for ab initio multiscale modeling of liquids

Anna T. Bui, Stephen J. Cox

Understanding and predicting the behavior of liquid matter across length scales—using only the microscopic interactions encoded in the Schrödinger equation—remains a central challenge in the physical sciences. Achieving this goal requires not only an accurate and efficient descri…

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openalexApplied Computing and Informatics2026-07-24

Beyond encryption: quantum-enhanced behavioral security for the post-quantum era

Soha Rawas, Mohammed Al Saleh, Agariadne Dwinggo Samala, Aprilla Fortuna

Purpose This study aims to develop and validate a quantum-enhanced behavioral security framework that integrates a lightweight quantum obfuscation layer into classical intrusion detection systems (IDSs). The primary objective is to harden these models against post-quantum threats…

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