Publications of Jörg Neugebauer

Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Neugebauer, J.: Realistic description of processes at solid/liquid interfaces by ab initio molecular dynamics simulations with potential control. MRS 2021 Fall Meeting, Hybrid Conference, Boston, MA, USA (2021)

Hickel, T.; Janßen, J.; Sözen, H. I.; Körmann, F.; Neugebauer, J.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. IMWF Stuttgart, Colloquium Materials , virtual, Stuttgart, Germany (2020)

Ponge, D.; Kwiatkowski da Silva, A.; Makineni, S. K.; Katnagallu, S.; Zhou, X.; Mianroodi, J. R.; Stephenson, L.; Kontis, P.; Freysoldt, C.; Gault, B. et al.; Neugebauer, J.: Chemistry and Structure at Lattice Defects studied at the Atomic Scale. 4th Symposium Core Research Cluster Materials Science & 3rd Symposium on International Joint Graduate Program in Materials Science, Tohoku University, online, Tohoku, Japan (2020)

Janßen, J.; Hickel, T.; Neugebauer, J.: pyiron – an integrated development environment for ab initio thermodynamics. AMS Seminar, virtual, Bochum, Germany (2020)

Raabe, D.; Li, Z.; Ikeda, Y.; Dutta, B.; Körmann, F.; Neugebauer, J.: Thermodynamics and symmetry effects in high entropy alloys. Third International Conference on High Entropy Materials, Berlin, Germany (2020)

Janßen, J.; Hickel, T.; Neugebauer, J.: Automated ab-initio Determination of Materials Properties at finite Temperatures with pyiron. NIST Workshop, virtual, Rockville, MD, USA (2020)

Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: Insights into the stability and reactivity of solid/liquid interfaces from ab initio calculations. 71st Annual Meeting of the International Society of Electrochemistry "Electrochemistry towards Excellence", virtual, Belgrade, Serbia (2020)

Neugebauer, J.; Lymperakis, L.; Janßen, J.; Huber, L.; Hickel, T.: Modeling crystal growth and materials design in high dimensional chemical and structural configuration spaces. German Conference on Crystal Growth DKT 2020, München/Garching, Germany (2020)

Neugebauer, J.; Janßen, J.; Huber, L.; Ikeda, Y.; Körmann, F.; Grabowski, B.; Hickel, T.; Shapeev, A.: Materials Design in High Dimensional Chemical and Structural Configuration Spaces. TMS 2020 Annual Meeting & Exhibition, San Diego, CA, USA (2020)

Körmann, F.; Ikeda, Y.; Srinivasan, P.; Dutta, B.; Neugebauer, J.; Grabowski, B.; Kostiuchenko, T.; Shapeev, A.: Ab Initio Phase Stabilities of High Entropy and Chemically Complex Alloys. TMS Annual Meeting, San Diego, CA, USA (2020)

Zhao, H.; Huber, L.; Lu, W.; Peter, N. J.; An, D.; De Geuser, F.; Dehm, G.; Ponge, D.; Neugebauer, J.; Gault, B. et al.; Ponge, D.; Raabe, D.: Interplay of chemistry and faceting at grain boundaries in a model Al-alloy. TMS Annual Meeting & Exhibition, San Diego, CA, USA (2020)

Hickel, T.; Aydin, U.; Sözen, H. I.; Dutta, B.; Pei, Z.; Neugebauer, J.: Innovative concepts in materials design to boost renewable energies. Seminar of Institute for Innovative Technologies, SRH Berlin University of Applied Sciences, Berlin, Germany (2020)

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)