Deißenbeck, F.; Surendralal, S.; Todorova, M.; Wippermann, S. M.; Neugebauer, J.: Revealing the Reaction Pathway of Anodic Hydrogen Evolution at Magnesium Surfaces in Aqueous Electrolytes. Journal of the American Chemical Society 146 (44), pp. 30314 - 30319 (2024)

Surendralal, S.; Todorova, M.; Neugebauer, J.: Laterally Resolved Free Energy Profiles and Vibrational Spectra of Chemisorbed H Atoms on Pt(111). Journal of Chemical Theory and Computation 20 (5), pp. 2192 - 2201 (2024)

Surendralal, S.; Todorova, M.; Neugebauer, J.: Impact of Water Coadsorption on the Electrode Potential of H–Pt(1 1 1)-Liquid Water Interfaces. Physical Review Letters 126 (16), 166802 (2021)

Janßen, J.; Surendralal, S.; Lysogorskiy, Y.; Todorova, M.; Hickel, T.; Drautz, R.; Neugebauer, J.: pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)

Surendralal, S.; Todorova, M.; Finnis, M. W.; Neugebauer, J.: First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion. Physical Review Letters 120 (24), 246801 (2018)

Todorova, M.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Atomic insights into fundamental processes at electrochemical solid/liquid interface by ab initio calculations. 38th Topical Meeting of the International Society of Electrochemistry: Nanomaterials in Electrochemistry, Manchester, UK (2024)

Todorova, M.; Yang, J.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Advancing Electrochemical Insights: Ab Initio Control and Realistic Description of Solid-Liquid Interfaces. 11th International Conference on Multiscale Materials Modeling, Prague, Czech Republic (2024)

Todorova, M.; Surendralal, S.; Yang, J.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Advancing Electrochemical Insights: Ab Initio Control and Realistic Description of Solid-Liquid Interfaces. 75th ISE Annual Meeting, Montreal, CA, USA (2024)

Todorova, M.; Yang, J.; Yoo, S.-H.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Insights into stability, reactivity and degradation of electrified solid/liquid interfaces from ab initio calculations. Lorenz Workshop on "Multiscale modeling of electrochemical processes", Leiden, The Netherlands (2024)

Todorova, M.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Ab Initio Calculations for electrified solid/liquid interfaces – Challenges, insights and Opportunities. GRC Aqueous Corrosion: Corrosion Challenges and Opportunities for the Energy Transition, New London, NH, USA (2024)

Todorova, M.; Yang, J.; Surendralal, S.; Yoo, S.-H.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Insights into Atomistic Processes at Electrified Solid/Liquid Interfaces from Ab Initio Calculations. 245th ECS Meeting, San Francisco, CA, USA (2024)

Todorova, M.; Yoo, S.-H.; Yang, J.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: First-principles modelling of electrified solid-liquid interfaces – from reaction mechanisms to synthesis. First-principles modeling and machine learning approaches in simulations of technologically relevant materials, Linköping, Sweden (2024)

Todorova, M.; Surendralal, S.; Yang, J.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Ab initio insights into atomistic processes at electrified solid/liquid interface. DPG Spring Meeting, Berlin, Germany (2024)

Todorova, M.; Surendralal, S.; Yang, J.; Neugebauer, J.: Using ab initio calculations to unravel atomistic processes at electrified solid/ liquid interfaces. 63rd Sanibel Symposium, St. Augustine, FL, USA (2024)

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)

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)

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.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Todorova, M.: Surface adsorption under UHV conditions and in an electrochemical environment: An ab initio based comparison. 73rd Annual Meeting of the International Society of Electrochemistry, virtual (2022)