Related Publications

Related Publications

Staged Training of Machine-Learning Potentials from Small to Large Surface Unit Cells: Efficient Global Structure Determination of the RuO2(100)-c(2 × 2) Reconstruction and (410) Vicinal
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Black box vs gray box: Comparing GAP and GPrep-DFTB for ruthenium and ruthenium oxide
C. Panosetti, Y. Lee, A. Samtsevych and C. Scheurer, J. Phys. Chem. C 158 (22), 224115 (2023)

The intrinsic electrostatic dielectric behaviour of graphite anodes in Li-ion batteries-Across the entire functional range of charge
S. Anníes, C. Scheurer and C. Panosetti,  Electrochimica Acta 444, 141966 (2023)

Systematic Comparison of Genetic Algorithm and Basin Hopping Approaches to the Global Optimization of Si(111) Surface Reconstructions
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Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential
S. Anníes, C. Panosetti, M. Voronenko, D. Mauth, C. Rahe and C. Scheurer, Materials 14 (21), 6633 (2021)

 

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