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cond-mat.mtrl-sci2025
A Combined Theoretical and Experimental Study of Oxygen Vacancies in CoO for Liquid-Phase Oxidation Catalysis
Amir Omranpour, Lea Kämmerer, Catalina Leiva-Leroy +12
In the present work, we investigate oxygen vacancies (V) in CoO, both in the bulk phase and under liquid-phase ethylene glycol oxidation, by combining theoreti…
cond-mat.mtrl-sci2025
Iterative charge equilibration for fourth-generation high-dimensional neural network potentials
Emir Kocer, Andreas Singraber, Jonas A. Finkler +4
Machine learning potentials (MLP) allow to perform large-scale molecular dynamics simulations with about the same accuracy as electronic structure calculations provided that the se…
cond-mat.mtrl-sci2024
A High-Dimensional Neural Network Potential for CoO
Amir Omranpour, Jörg Behler
The CoO spinel is an important material in oxidation catalysis. Its properties under catalytic conditions, i.e., at finite temperatures, can be studied by molecular dynamic…