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cond-mat.mtrl-sci2026
Quantitative Modelling of Solvation in 2D Materials via Alchemical Decoupling and Potential Energy Surfaces
Lindsey N. Ioos, Duncan A. Peterson, Scott C. Warren
Understanding why 2D materials remain suspended in solutions is essential to understanding the mechanisms of aggregation and exfoliation. These dynamics have been difficult to mode…
cond-mat.mtrl-sci2026
Efficient perturbations for basin hopping in amorphous glasses
Coraline Du, Hye Sol Kim, Scott C. Warren
Efficient exploration of the complex potential-energy landscapes of amorphous materials is central to computational structure discovery and refinement. Conventional Monte Carlo, re…