Kratzer, P.; Neugebauer, J.: The basics of electronic structure theory for periodic systems. Frontiers in Chemistry 7 (MAR), 106 (2019)

Sohn, S. S.; Kwiatkowski da Silva, A.; Ikeda, Y.; Körmann, F.; Lu, W.; Choi, W. S.; Gault, B.; Ponge, D.; Neugebauer, J.; Raabe, D.: Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion. Advanced Materials 31, 1807142 (2019)

Roters, F.; Diehl, M.; Shanthraj, P.; Eisenlohr, P.; Reuber, J. C.; Wong, S. L.; Maiti, T.; Ebrahimi, A.; Hochrainer, T.; Fabritius, H.-O. et al.; Nikolov, S. D.; Friák, M.; Fujita, N.; Grilli, N.; Janssens, K. G.F.; Jia, N.; Kok, P.; Ma, D.; Meier, F.; Werner, E.; Stricker, M.; Weygand, D. M.; Raabe, D.: DAMASK – The Düsseldorf Advanced Material Simulation Kit for modeling multi-physics crystal plasticity, thermal, and damage phenomena from the single crystal up to the component scale. Computational Materials Science 158, S. 420 - 478 (2019)

Yoo, S.-H.; Siemer, N.; Todorova, M.; Marx, D.; Neugebauer, J.: Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support. The Journal of Physical Chemistry C 123 (9), S. 5495 - 5506 (2019)

Lysogorskiy, Y.; Hammerschmidt, T.; Janßen, J.; Neugebauer, J.; Drautz, R.: Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 27 (2), 025007 (2019)

Ashton, M. W.; Trometer, N.; Mathew, K.; Suntivich, J.; Freysoldt, C.; Sinnott, S. B.; Hennig, R. G.: Predicting the Electrochemical Synthesis of 2D Materials from First Principles. The Journal of Physical Chemistry C 123 (5), S. 3180 - 3187 (2019)

Freysoldt, C.; Merz, P.; Schmidt, M.; Mohitkar, S.; Felser, C.; Neugebauer, J.; Jansen, M.: Discovery of Elusive K₄O₆, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie International Edition 58 (1), S. 149 - 153 (2019)

Ikeda, Y.; Grabowski, B.; Körmann, F.: Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys. Materials Characterization 147, S. 464 - 511 (2019)

Maurer, R. J.; Freysoldt, C.; Reilly, A. M.; Brandenburg, J. G.; Hofmann, O. T.; Björkman, T.; Lebègue, S.; Tkatchenko, A.: Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research 49, S. 1 - 30 (2019)

Oh, H. S.; Kim, S. J.; Odbadrakh, K.; Ryu, W. H.; Yoon, K. N.; Mu, S.; Körmann, F.; Ikeda, Y.; Tasan, C. C.; Raabe, D. et al.; Egami, T.; Park, E. S.: Engineering atomic-level complexity in high-entropy and complex concentrated alloys. Nature Communications 10, 2090 (2019)

Neugebauer, J.; Janßen, J.; Huber, L.; Körmann, F.; Hickel, T.; Grabowski, B.: Construction and exploitation of large ab initio data spaces to design materials with superior mechanical properties. MRS-J: Materials Research Meeting 2019, Yokohama, Japan (2019)

Janßen, J.; Hickel, T.; Neugebauer, J.: Automated ab-initio Determination of Materials Properties at finite Temperatures with pyiron. CNLS Seminar, Los Alamos, NM, USA (2019)

Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: Predicting atomic structure and chemical reactions at solid-liquid interfaces by first principles. Operando surface science – Atomistic insights into electrified solid/liquid interfaces (708. WE-Heraeus-Seminar), Physikzentrum, Bad Honnef, Germany (2019)

Neugebauer, J.: Machine Learning in Materials: Screening and Discovery. National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Japan (2019)

Raabe, D.; Neugebauer, J.; Körmann, F.; Rao, Z.; Gault, B.; Lu, W.; Li, Z.: Metastability High Entropy Alloy Design. MRS Fall Conference, Boston, MA, USA (2019)

Neugebauer, J.; Janßen, J.; Körmann, F.; Hickel, T.; Grabowski, B.: Ab initio descriptors to design materials with superior mechanical properties. Materials Day, ETH Zürich, Zürich, Switzerland (2019)

Liebscher, C.; Stoffers, A.; Alam, M.; Lymperakis, L.; Cojocaru-Mirédin, O.; Gault, B.; Neugebauer, J.; Scheu, C.; Raabe, D.; Meiners, T. et al.; Frolov, T.; Dehm, G.: How do grain boundaries transform on the atomic level? International Workshop on Advanced and In-situ Microscopies of Functional Nanomaterials and Devices, IAMNano 2019, Düsseldorf, Germany (2019)

Ikeda, Y.; Neugebauer, J.; Körmann, F.: Interstitial alloying and stacking-fault energies in CrMnFeCoNi. 3rd German-Dutch Workshop on “Computational Materials Science” , Domburg, The Netherlands (2019)

Lymperakis, L.: Ab-initio based investigations of surface reconstructions and strain effects on the compositional limits of ternary III-Nitride alloys. National Institute of Advanced Industrial Science and Technology (AIST) Colloquium, Tsukuba, Japan (2019)

Lymperakis, L.: Ab-initio based description and design of nitride surfaces: The role of surface rehybridization on alloy composition and ordering. Materials Research Meeting 2019 (Materials Research Society of Japan), Yokohama, Japan (2019)