3 papers
physics.chem-ph2026
Thermodynamic Descriptors from Molecular Dynamics as Machine Learning Features for Extrapolable Property Prediction
Nuria H. Espejo, Pablo Llombart, Andrés González de Castilla +3
The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating un…
cond-mat.soft2025
Rolling, sliding and trapping of driven particles in square obstacle lattices
Galor Geva, Arin Escobar, Paula Magrinya +4
Transport phenomena in complex and dynamic microscopic environments are fundamentally shaped by hydrodynamic interactions. In particular, microparticle transport in porous media is…
cond-mat.soft2024
Understanding Interfacial Ice Premelting: Structure, Adhesion and Nucleation
Åukasz Baran, Pablo Llombart, Luis G. MacDowell
In this work, we perform a systematic computer simulation study of ice premelting, and explore the thickness and structure of quasi-liquid layers formed at the interface of ice wit…