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Dsouza, R.; Huber, L.; Grabowski, B.; Neugebauer, J.: Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping. Physical Review B 105 (18), 184111 (2022)

Schaarschmidt, J.; Yuan, J.; Strunk, T.; Kondov, I.; Huber, S. P.; Pizzi, G.; Kahle, L.; Bolle, F. T.; Castelli, I. E.; Vegge, T. et al.; Hanke, F.; Hickel, T.; Neugebauer, J.; Rego, C. R. C.; Wenzel, W.: Workflow Engineering in Materials Design within the BATTERY 2030+Project. Advanced Energy Materials 12 (17), 2102638 (2022)

Mendive-Tapia, E.; Neugebauer, J.; Hickel, T.: Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells. Physical Review B 105 (16), 064425 (2022)

Yoo, S.-H.; Kim, S.-H.; Woods, E.; Gault, B.; Todorova, M.; Neugebauer, J.: Origins of the hydrogen signal in atom probe tomography: case studies of alkali and noble metals. New Journal of Physics 24, 013008 (2022)

Sreekala, L.; Dey, P.; Hickel, T.; Neugebauer, J.: Unveiling nonmonotonic chemical trends in the solubility of H in complex Fe–Cr–Mn carbides by means of ab initio based approaches. Physical Review Materials 6 (1), 014403 (2022)

Freysoldt, C.; Neugebauer, J.; Tan, A. M. Z.; Hennig, R. G.: Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials. Physical Review B 105 (1), 014103 (2022)

Kim, S.-H.; Yoo, S.-H.; Chakraborty, P.; Jeong, J.; Lim, J.; El-Zoka, A.; Zhou, X.; Stephenson, L.; Hickel, T.; Neugebauer, J. et al.; Scheu, C.; Todorova, M.; Gault, B.: Understanding Alkali Contamination in Colloidal Nanomaterials to Unlock Grain Boundary Impurity Engineering. Journal of the American Chemical Society 144 (2), pp. 987 - 994 (2022)

Kim, S.-H.; Yoo, S.-H.; Shin, S.; El-Zoka, A.; Kasian, O.; Lim, J.; Jeong, J.; Scheu, C.; Neugebauer, J.; Lee, H. et al.; Todorova, M.; Gault, B.: Controlled Doping of Electrocatalysts through Engineering Impurities. Advanced Materials, 2203030 (2022)

Alam, M.; Lymperakis, L.; Groh, S.; Neugebauer, J.: MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations. Modelling and Simulation in Materials Science and Engineering 30 (1), 015002 (2021)

Ikeda, Y.; Gubaev, K.; Neugebauer, J.; Grabowski, B.; Körmann, F.: Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys. npj Computational Materials 7 (1), 34 (2021)

Morgado, F. F.; Katnagallu, S.; Freysoldt, C.; Klaes, B.; Vurpillot, F.; Neugebauer, J.; Raabe, D.; Neumeier, S.; Gault, B.; Stephenson, L.: Revealing atomic-scale vacancy-solute interaction in nickel. Scripta Materialia 203, 114036 (2021)

Morgado, F. F.; Katnagallu, S.; Freysoldt, C.; Klaes, B.; Vurpillot, F.; Neugebauer, J.; Raabe, D.; Neumeier, S.; Gault, B.; Stephenson, L.: Corrigendum to Revealing atomic-scale vacancy-solute interaction in nickel (Scripta Materialia (2021) 203, (114036) (S135964622100316X), (10.1016/j.scriptamat.2021.114036)). Scripta Materialia 205, 114213 (2021)

Wang, N.; Freysoldt, C.; Zhang, S.; Liebscher, C.; Neugebauer, J.: Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors. Microscopy and Microanalysis 27 (6), pp. 1454 - 1464 (2021)

Yoo, S.-H.; Todorova, M.; Wickramaratne, D.; Weston, L.; Van de Walle, C. G.; Neugebauer, J.: Finite-size correction for slab supercell calculations of materials with spontaneous polarization. npj Computational Materials 7 (1), 58 (2021)

Gubaev, K.; Ikeda, Y.; Tasnádi, F.; Neugebauer, J.; Shapeev, A.; Grabowski, B.; Körmann, F.: Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials. Physical Review Materials 5 (7), 073801 (2021)

Körmann, F.; Kostiuchenko, T.; Shapeev, A.; Neugebauer, J.: B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys. Physical Review Materials 5 (5), 053803 (2021)

Surendralal, S.; Todorova, M.; Neugebauer, J.: Impact of Water Coadsorption on the Electrode Potential of H–Pt(1 1 1)-Liquid Water Interfaces. Physical Review Letters 126 (16), 166802 (2021)

Yoo, S.-H.; Lymperakis, L.; Neugebauer, J.: Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations. Physical Review Materials 5 (4), 044605 (2021)

Gupta, A.; Tas, B.; Korbmacher, D.; Dutta, B.; Neitzel, Y.; Grabowski, B.; Hickel, T.; Esin, V.; Divinski, S. V.; Wilde, G. et al.; Neugebauer, J.: A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al₃Sc. Materials 14 (8), 1837 (2021)

Deißenbeck, F.; Freysoldt, C.; Todorova, M.; Neugebauer, J.; Wippermann, S. M.: Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach. Physical Review Letters 126 (13), 136803 (2021)