Publications

Kumar, K. B. S.; Todorova, M.; Neugebauer, J.: Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys. Physical Review Materials 7, 095802 (2023)

Yoo, S.-H.; Todorova, M.; Neugebauer, J.; Van de Walle, C. G.: Microscopic Origin of Polarization Charges at GaN/(Al,Ga)N Interfaces. Physical Review Applied 19, 064037 (2023)

Todorova, M.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Insights into electrochemical solid/liquid interfaces under potential control from first principles and atomistic calculations. TACO Colloquium, Universität Wien, Vienna, Austria (2023)

Neugebauer, J.; Freysoldt, C.; Todorova, M.; Van de Walle, C. G.: Charged defects in semiconductors and beyond. 32nd International Conference on Defects in Semiconductors, Rehoboth Beach, DE, USA (2023)

Todorova, M.; Surendralal, S.; Wang, Z.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Insights into processes at electro-chemical solid/liquid interfaces under potential control from first principles calculations. 34th IUPAP Conference on Computational Physics 2023 (CCP2023) (Keynote talk), Kobe, Japan (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)

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)

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)

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)

Neuß, D.; McCaroll, I.; Zhang, S.; Woods, E.; Delis, W. J.; Tanure, L.; Springer, H.; Sandlöbes, S.; Yang, J.; Todorova, M. et al.; Zander, D.; Scheu, C.; Schneider, J. M.; Hans, M.: High-resolution chemical and structural characterization of the native oxide scale on a Mg-based alloy. arXiv (2023)