Publications of Jörg Neugebauer

Neugebauer, J.; Deißenbeck, F.; Surendralal, S.; Todorova, M.; Wippermann, S. M.: Electrochemistry in a periodic supercell. 2023 “Computational Materials Chemistry” Telluride Workshop, Telluride, CO, USA (2023)

Neugebauer, J.; Poul, M.; Mathews, P.; Tehranchi, A.; Yang, J.; Todorova, M.; Hickel, T.: Construction and application of defect phase diagrams: Concepts and computational approaches. Thermec 2023, Vienna, Austria (2023)

Todorova, M.; Yoo, S.-H.; Kim, S.-H.; Gault, B.; Neugebauer, J.: Controlling doping of electrocatalysts through engineering impurities. 2023 “Computational Materials Chemistry” Telluride Workshop, Telluride, CO, USA (2023)

Gong, Y.; Ikeda, Y.; Körmann, F.; Neugebauer, J.: Ab initio computation of phase stability and interstitial alloying in bcc compositionally complex alloys. International Conference on High-Entropy Materials (ICHEM 2023), Knoxville, TN, USA (2023)

Zhu, L.-F.; Neugebauer, J.; Grabowski, B.: Towards high throughput melting property calculations with ab initio accuracy aided by machine learning potential. CALPHAD L Conference, Cambridge, MA, USA (2023)

Todorova, M.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Insights into Electrified Solid/Liquid Interfaces from Ab initio and Atomistic Molecular Dynamics Simulations. CECAM - Young Researchers' School on Theory and Simulation in Electrochemical Conversion Processes, Paris, France (2023)

Neugebauer, J.: Utilizing chemical complexity in electrochemistry. Talk at Korea University, Asan Science Building, Seoul, Korea (2023)

Todorova, M.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: The role of water at electrified solid/ liquid interfaces under potential control. Germany-Korea On-Site Plenary Discussion on Computational Electrochemistry at Korea University, Seoul, Korea (2023)

Neugebauer, J.; Yang, J.; Deißenbeck, F.; Wippermann, S. M.; Todorova, M.: Fully ab initio modeling of electrocatalytic and corrosion phenomena. Korean Physical Society Meeting, Deajeon, Korea (2023)

Todorova, M.; Yoo, S.-H.; Kim, S.-H.; Gault, B.; Neugebauer, J.: Controlling doping of electrocatalysts though engineering impurities … and the H/Pt/H₂O interface. KPS 2023 Conference, Daejeon, Korea (2023)

Freysoldt, C.; Hennig, R. G.; Neugebauer, J.: Ab initio calculations of charged defects at surfaces. APS March Meeting 2023, Las Vegas, NV, USA (2023)

Neugebauer, J.: Current problems in Materials Sciences. New Mathematics for the Exascale: Applications to Materials Science Tutorials, Los Angeles, CA, USA (2023)

Neugebauer, J.; Poul, M.; Mathews, P.; Tehranchi, A.; Yang, J.; Todorova, M.; Hickel, T.: Defect phase diagrams: Concepts, computational approaches and applications. DPG-Frühjahrstagung (DPG Spring Meeting), Dresden, Germany (2023)

Neugebauer, J.; Yang, J.; Todorova, M.; Hickel, T.: Constructing Defect Phase Diagrams from Ab Initio Calculations and CALPHAD Concepts. TMS Annual Meeting and Exhibition, San Diego, CA, USA (2023)

Ferraz Morgado, F.; Bhatt, S.; Stephenson, L.; Mouton, I.; Neugebauer, J.; Raabe, D.; Freysoldt, C.; Gault, B.; Katnagallu, S.: Role of Simulations and Experiments in Analytical Field Ion Microscopy. Invited Seminar, Hyderabad University, Hyderabad, India (2023)

Bhatt, S.; Katnagallu, S.; Freysoldt, C.; Neugebauer, J.: DFT study on field ion microscopy contrast. Invited Seminar, Rouen University, Rouen, France (2023)

Neugebauer, J.: Enabling next-generation materials science simulations by automated workflows. NOMAD CoE Project Meeting, Aalto University, Espoo, Finland (2023)

Gong, Y.; Shapeev, A.; Körmann, F.; Neugebauer, J.: Phase Stability and Ordering in Ta–Mo–Cr–Ti–Al Refractory High Entropy Alloys. DPG Meeting of the Condensed Matter Section (SKM) 2022, Regensburg, Germany (2022)

Neugebauer, J.; Hickel, T.; Körmann, F.; Todorova, M.: Materials design and discovery in high-dimensional chemical and structural configuration spaces. International Conference on Materials Science, Engineering & Technology (Keynote talk), Singapore, Singapore (2022)

Neugebauer, J.; Huber, L.; Holec, D.; Gehringer, D.; Hickel, T.: Defect Phase Diagrams: Concepts, Computational Approaches and Materials Design Strategies. MMM10 Conference, Baltimore, MD, USA (2022)