Publications of Jörg Neugebauer

Ferraz Morgado, F.; Bhatt, S.; Stephenson, L.; Mouton, I.; Neugebauer, J.; Raabe, D.; Freysoldt, C.; Gault, B.; Katnagallu, S.: Advanced Data Processing and Ab Initio Simulations for Insights into Atom Probe Tomography Correlations. Workshop on local probes of chemical bonding and atom probe tomography (RWTH), Aachen, Germany (2023)

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)