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cond-mat.mtrl-sci2026
Bottlenecks in Hamiltonian-Adaptive Resolution Simulation Method for Modeling Interfaces
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
The Hamiltonian-Adaptive Resolution Simulation (H-AdResS) method allows to combine atomistic and particle-based coarse-grained models in a single simulation box, which makes it ver…
cond-mat.mtrl-sci2026
Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
Emilio Méndez, Rocio Semino
Zn(imidazolate) metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have inves…