2 papers
cond-mat.mtrl-sci2026
Finite-Temperature Thermodynamics of Cu(100) Oxidation: Missing-Row Reconstruction, Defect States, and Order-Disorder Transition from Nested Sampling
Felix Riccius, Karsten Reuter, Hendrik H. Heenen +1
Metal surfaces undergo structural, compositional, and morphological changes in response to their chemical environment. Tuning the surfaces' function and stability for a given appli…
physics.chem-ph2025
On Boltzmann Averaging in Ab Initio Thermodynamics
Hendrik H. Heenen, Karsten Reuter
Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environm…