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cond-mat.stat-mech2026
Statistical Mechanics of Thermal Diffusion in Rough Energy Landscapes
Soham Chattopadhyay, Blas P. Uberuaga
Starting from a variational principle for mass transport, we present a broadly applicable statistical framework describing thermal diffusion in complex solids. We show that microsc…
cond-mat.mtrl-sci2026
Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces
Akhil Reddy Peeketi, Blas P Uberuaga, Travis E Jones
Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflect…