2 citations · 6 across the 7 of their papers we have counts for
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cboamd: A Machine Learning Molecular Dynamics Framework for Vibrational Strong Coupling
Yifan Li, Roberto Car, Johannes Flick
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…
Assessment of First-Principles Methods in Modeling the Melting Properties of Water
Yifan Li, Bingjia Yang, Chunyi Zhang +5
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on t…
Training Dataset Matters for Machine Learning Interatomic Potentials: Water Simulation as an Example
Yifan Li, Bingjia Yang, Chunyi Zhang +5
Accurate predictions of machine learning interatomic potentials (MLIPs) rely on training datasets covering relevant thermodynamic conditions and phases. Using water as an example,…
Electrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations
Chunyi Zhang, Marcos Calegari Andrade, Zachary K. Goldsmith +6
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understandi…