Author

Roberto Car

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Preprint Sep 2026

cboamd: A Machine Learning Molecular Dynamics Framework for Vibrational Strong Coupling

Under vibrational strong coupling (VSC), molecular vibrations hybridize with an optical cavity mode to form polaritons, offering a route to modify chemical and material properties without external driving. In this work, we develop a machine-learning interatomic potential (MLIP) based framework to study VSC inside optic...

Yi-Fan Li, Roberto Car, Johannes Flick · 0 citations

Preprint Aug 2026

Temperature-Induced Reorganization of Supported Zn$_3$ Clusters on Cu(111): From Minimum-Energy Structures to Finite-Temperature Ensembles

Understanding the nature of catalytic active sites under reaction conditions remains a central challenge in heterogeneous catalysis. In industrial copper/zinc oxide/alumina catalysts for methanol synthesis, small Zn-based species at the Cu interface have long been proposed as active-site candidates, yet their atomic-sc...

Jiayan Xu, Zheng Yu, Abhirup Patra et al. · 0 citations