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cond-mat.mtrl-sci2021
Machine-learning accelerated geometry optimization in molecular simulation
Yilin Yang, Omar A. Jimenez-Negron, John R. Kitchin
Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathway…
cond-mat.mtrl-sci2008★ 153 cited
Alloy surface segregation in reactive environments: A first-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres
John Kitchin, Karsten Reuter, Matthias Scheffler
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) env…