27 citations · 30 across the 3 of their papers we have counts for
3 papers
Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization
Hikaru Ibayashi, Taufeq Mohammed Razakh, Liqiu Yang +8
Neural-network quantum molecular dynamics (NNQMD) simulations based on machine learning are revolutionizing atomistic simulations of materials by providing quantum-mechanical accur…
Pressure-Dependent Layer-by-Layer Oxidation of ZrS2(001) Surface
Liqiu Yang, Rafael Jaramillo, Rajiv K. Kalia +2
Understanding oxidation mechanisms of layered semiconducting transition-metal dichalcogenide (TMDC) is important not only for controlling native oxide formation but also for synthe…
Growth kinetics and atomistic mechanisms of native oxidation of ZrSSe and MoS crystals
Seong Soon Jo, Akshay Singh, Liqiu Yang +14
A thorough understanding of native oxides is essential for designing semiconductor devices. Here we report a study of the rate and mechanisms of spontaneous oxidation of bulk singl…