51 citations · 51 across the 6 of their papers we have counts for
3 papers · 1 filter
Universal Thermodynamic Interatomic Potentials for Crystalline Materials
Juno Nam, Bowen Deng, Xiaochen Du +3
Free energies govern solid-state phase stability, yet computational materials discovery still relies largely on ground-state energies because free energy calculations require ensem…
Accelerating and enhancing thermodynamic simulations of electrochemical interfaces
Xiaochen Du, Mengren Liu, Jiayu Peng +6
Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsor…
Machine-learning-accelerated simulations to enable automatic surface reconstruction
Xiaochen Du, James K. Damewood, Jaclyn R. Lunger +4
Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, a…