Zeitschrift: npj Computational Materials

F

Falkowski, Max ; Künneth, Christopher ; Materlik, Robin ; Kersch, Alfred:
Unexpectedly large energy variations from dopant interactions in ferroelectric HfO₂ from high-throughput ab initio calculations.
In: npj Computational Materials. Bd. 4 (2018) Heft 1 . - 73.
ISSN 2057-3960
DOI: https://doi.org/10.1038/s41524-018-0133-4

J

Jung, Hyunwook ; Sauerland, Lena ; Stocker, Sina ; Reuter, Karsten ; Margraf, Johannes T.:
Machine-Learning Driven Global Optimization of Surface Adsorbate Geometries.
In: npj Computational Materials. Bd. 9 (2023) . - 114.
ISSN 2057-3960
DOI: https://doi.org/10.1038/s41524-023-01065-w

S

Shetty, Pranav ; Rajan, Arunkumar Chitteth ; Künneth, Christopher ; Gupta, Sonakshi ; Panchumarti, Lakshmi Prerana ; Holm, Lauren ; Zhang, Chao ; Ramprasad, Rampi:
A general-purpose material property data extraction pipeline from large polymer corpora using natural language processing.
In: npj Computational Materials. Bd. 9 (2023) Heft 1 . - 52.
ISSN 2057-3960
DOI: https://doi.org/10.1038/s41524-023-01003-w

V

Vondrák, Martin ; Reuter, Karsten ; Margraf, Johannes T.:
Pushing charge equilibration-based machine learning potentials to their limits.
In: npj Computational Materials. Bd. 11 (2025) Heft 1 . - 288.
ISSN 2057-3960
DOI: https://doi.org/10.1038/s41524-025-01791-3