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Sözen, H. I.: Ab initio investigations on the energetics and kinetics of defects in Fe–Al alloys. Master, Ruhr-Universität Bochum, Bochum, Germany (2014)

Tillack, N.: Chemical Trends in the Yttrium-Oxide Precipitates in Oxide Dispersion Strengthened Steels: A First-Principles Investigation. Master, Ruhr-Universität Bochum, Bochum, Germany (2012)

Kim, O.: Ab-initio study of formation and interaction energies in steel and their relations to the solubility limit of carbon in austenite and ferrite. Master, RWTH-Aachen, Aachen, Germany (2007)

Tillack, N.: Combined Ab Initio and Kinetic Monte-Carlo Studies on Nano-Precipitates in Steels. Bachelor, Ruhr-Universität, Bochum, Germany (2010)

Raabe, D.; Sander, B.; Friák, M.; Ma, D.; Neugebauer, J.: Ab-initio simulation and experimental validation of beta-titanium alloys. (2008)

Alkauskas, A.; Deak, P.; Neugebauer, J.; Pasquarello, A.; van de Walle, C. G. (Eds.): Advanced Calculations for Defects in Solids - Electronic Structure Methods - Preface (Special issue). Physica Status Solidi B 248, (1) (2011), 17-18 pp.

Dehm, G.; Weikum, G.; Neugebauer, J.: Organizer of the "BiGmax Workshop 2022 on Big-Data-Driven Materials Science". (2022)

Tehranchi, A.; Zhang, S.; Zendegani, A.; Scheu, C.; Hickel, T.; Neugebauer, J.: Metastable defect phase diagrams as a tool to describe chemically driven defect formation: Application to planar defects. arXiv (2023)

Zhou, X.; Mathews, P.; Berkels, B.; Ahmad, S.; Alhassan, A. S. A.; Keuter, P.; Schneider, J. M.; Raabe, D.; Neugebauer, J.; Dehm, G. et al.; Hickel, T.; Scheu, C.; Zhang, S.: Constructing phase diagrams for defects by correlated atomic-scale characterization. arXiv (2023)

Tehranchi, A.; Chakraborty, P.; López Freixes, M.; McEniry, E.; Gault, B.; Hickel, T.; Neugebauer, J.: Tailoring negative pressure by crystal defects: Crack induced hydride formation in Al alloys. arXiv (2022)

Chakraborty, P.; Mouton, I.; Gault, B.; Tehranchi, A.; Neugebauer, J.; Hickel, T.: Effect of Sn on Generalized Stacking Fault Energy Surfaces in Zirconium and its Hydrides. arXiv (2022)

Poul, M.; Huber, L.; Bitzek, E.; Neugebauer, J.: Systematic Structure Datasets for Machine Learning Potentials: Application to Moment Tensor Potentials of Magnesium and its Defects. arXiv (2022)

Bhatt, S.; Katnagallu, S.; Neugebauer, J.; Freysoldt, C.: Accurate computation of chemical contrast in field ion microscopy. arXiv (2022)

Stricker, M.; Banko, L.; Sarazin, N.; Siemer, N.; Neugebauer, J.; Ludwig, A.: Computationally accelerated experimental materials characterization -- drawing inspiration from high-throughput simulation workflows. arXiv (2022)

Yoo, S.-H.; Kim, S.-H.; Woods, E.; Gault, B.; Todorova, M.; Neugebauer, J.: Origins of the hydrogen signal in atom probe tomography. arXiv (2021)