A. C. T. van Duin

Local Chemistry-Guided Molecular Beam Epitaxy Growth of SnSe on MgO via Combined ReaxFF Modeling and Machine Learning

Mengyi Wang, Isaiah A. Moses, Jonathan R. Chin, Qihua Zhang et autres

Subtle variations in local growth chemistry can fundamentally alter the morphology of layered chalcogenide thin films, yet the atomic-scale mechanisms underlying this sensitivity remain poorly understood. Here, we combine molecular beam epitaxy (MBE) experiments, reactive molecular dynamics simulations, and machine learning analysis …

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Solid-state thermometry via ionic–electronic coupling in two-dimensional heterostructures

Dipanjan Sen, Anirban Chowdhury, Safdar Imam, Anshul Rasyotra et autres

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Dynamics of iodine geminate recombination in supercritical xenon solvent: Caging effect

Mozhdeh Mirakhory, A. Majumdar, Matthias Ihme, A. C. T. van Duin

Understanding the dynamics of chemical reactions in solutions is vital, as their rates and kinetics are significantly affected by the solvent environment. Supercritical solvents offer extensive applications in chemical reactions by enabling the manipulation of the solution environment. In this study, we …

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