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physics.chem-ph2025
Synchronous Differential Hot-charge Emission Spectroscopy: The Principle
Xuan Ji, Wen Chen, Xi Yu
Energy-level alignment (ELA) at buried interfaces between electrode and molecular materials sets charge injection barriers, carrier selectivity, and ultimately device efficiency, y…
physics.chem-ph2025★ 1 cited
A General Molecular-Scale Dynamic Memristor Model Based on Non-equilibrium Charge Transport Kinetics and Its Information Processing Capability in Reservoir Computing
Yueqi Chen, Xuan Ji, Xi Yu
Non-equilibrium molecular-scale dynamics, where fast electron transport couples with slow chemical state evolution, underpins the complex behaviors of molecular memristors, yet a g…
physics.chem-ph2024
Farthest Point Sampling in Property Designated Chemical Feature Space as a General Strategy for Enhancing the Machine Learning Model Performance for Small Scale Chemical Dataset
Yuze Liu, Xi Yu
Machine learning model development in chemistry and materials science often grapples with the challenge of small scale, unbalanced labelled datasets, a common limitation in scienti…