Publications of J. Neugebauer

Grabowski, B.: Towards ab initio assisted materials design: DFT based thermodynamics up to the melting point. Dissertation, University of Paderborn, Paderborn, Germany (2009)

Boeck, S.: Development and Application of the S/PHI/nX Library. Dissertation, University of Paderborn, Paderborn, Germany (2009)

Torres, E.: DFT Study of Alkanethiol Self-assembled Monolayers on Gold(111) Surfaces. Dissertation, Ruhr-Universität-Bochum, Fakultät für Physik und Astronomie, Bochum, Germany (2009)

Wahn, M.: Implementierung und Test des Variationellen EXX-Verfahrens. Dissertation, University of Paderborn, Paderborn, Germany (2009)

Dick, A.: Ab initio STM and STS simulations on magnetic and nonmagnetic metallic surfaces. Dissertation, University of Paderborn, Paderborn, Germany (2008)

Bhuva, V.: Algorithms for optimal chemical ordering. Master, University of Passau (2021)

Mathews, P.: Concentration-dependent finite temperature effects in metallic alloys. Master, Ruhr-Universität Bochum (2021)

Aslam, A.: Thermodynamics of binary alloys at atomistic scale. Master, Ruhr-Universität Bochum (2020)

Saxena, A.: Machine learning the formation of defect phases in aluminium alloys. Master, Ruhr-Universität Bochum (2020)

Dsouza, R.: Fully anharmonic self-diffusion coefficients using the Finite-Temperature String method. Master, Ruhr-Universität Bochum (2019)

Gajera, U.: Phase diagrams derived from optimized empirical potentials. Master, Ruhr-Universität Bochum (2019)

Surendralal, S.; Todorova, M.: Automated Calculations for Charged Point Defects in Magnesium Oxide and Iron Oxides. Master, Ruhr-Universität Bochum, GermanyRuhr-Universität Bochum, Bochum, Germany (2016)

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)