Variations in proton transfer pathways and energetics on pristine and defect-rich quartz surfaces in water: Insights into the... Journal July, 2024
First-Principles Simulation of Beam-Induced Processes Underlying Atomic Manipulation in Electron Microscopes... Journal May, 2024
Structural mode coupling in perovskite oxides using hypothesis-driven active learning Journal April, 2024
Block Mott insulating state induced by next-nearest-neighbor hopping in the 𝑆=3/2 zigzag chain BaCoTe2O7 Journal April, 2024
Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics Journal March, 2024
Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms Journal March, 2024
Software engineering to sustain a high-performance computing scientific application: QMCPACK... Conference Paper February, 2024