Search results

Journal Article (3)

1.
Journal Article
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)
2.
Journal Article
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)
3.
Journal Article
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)

Talk (24)

4.
Talk
Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Neugebauer, J.: Processes at solid/liquid interfaces – insights from ab initio molecular dynamics simulations with potential control. AMaSiS 2021 Online - Applied Mathematics and Simulation for Semiconductors and Electrochemical Systems, virtual conference (2021)
5.
Talk
Hickel, T.; Janßen, J.; Sözen, H. I.; Srrekala, L.; Körmann, F.; Surendralal, S.; Todorova, M.; Neugebauer, J.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. ICAMS Advanced Discussions, virtual, Bochum, Germany (2021)
6.
Talk
Neugebauer, J.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Todorova, M.: Identifying and understanding corrosion reactions: An ab initio approach. ICASS - 4th International Conference on Applied Surface Science, virtual conference (2021)
7.
Talk
Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Neugebauer, J.: Insights into processes at electrochemical solid/liquid interfaces from ab initio molecular dynamics simulations. ICACES/BENCh Virtual Summer School 2021, virtual conference (2021)
8.
Talk
Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Neugebauer, J.: Hydrogen at electrified solid/liquid interfaces – insights from ab initio molecular dynamics simulations. TYC mini-workshop on “Physics and Chemistry of Solid/Liquid Interfaces”, online meeting, London, UK (2021)
9.
Talk
Hickel, T.; Janßen, J.; Sözen, H. I.; Körmann, F.; Surendralal, S.; Todorova, M.; Neugebauer, J.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. Thermec'2021, virtual conference, Graz, Austria (2021)
10.
Talk
Neugebauer, J.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Freysoldt, C.; Todorova, M.: Design and application of an ab initio electrochemical cell. Virtual DPG-Frühjahrstagung (DPG Spring Meeting) of the Surface Science Division, Berlin, Germany (2021)
11.
Talk
Todorova, M.; Surendralal, S.: Corrosion at the Quantum Level. Coffee with Max Planck, virtual seminar organized by the MPIE, Düsseldorf, Germany (2021)
12.
Talk
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)
13.
Talk
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 meeting, Belgrade, Serbia (2020)
14.
Talk
Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Neugebauer, J.: Insights into processes at electrochemical solid/liquid interfaces from ab initio molecular dynamics simulations. ICTP-Workshop on “Physics and Chemistry of Solid/Liquid Interfaces for Energy Conversion and Storage”, virtual conference (2020)
15.
Talk
Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Neugebauer, J.: Insights into processes at electrochemical solid/liquid interfaces from ab initio molecular dynamics simulations. TMS 2021 Meeting, online meeting, Orlando, FL, USA (2020)
16.
Talk
Neugebauer, J.; Surendralal, S.; Todorova, M.: First-principles appraoch to model electrochemical reactions at solid-liquid interfaces. ACS 2019 Fall Meeting & Exhibition, San Diego, CA, USA (2019)
17.
Talk
Todorova, M.; Surendralal, S.; Neugebauer, J.: Degradation processes at surfaces and interfaces. ISAM4: The fourth International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics, Friedrich-Alexander Universität Erlangen-Nürnberg (FAU), Erlangen, Germany (2019)
18.
Talk
Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: Ab initio approach to electrochemisty and corrosion. Computational Materials Chemistry Workshop, Telluride, CO, USA (2019)
19.
Talk
Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: A fully ab initio approach to modelling electrochemical solid/liquid interfaces. Chemiekolloquium der Johannes Kepler Universität Linz, Linz, Austria (2019)
20.
Talk
Surendralal, S.: Implementation of an ab initio electrochemical potentiostat: Application to Mg corrosion. Symposium "Fundamentals of the electrochemistry of the metal/electrolyte interface", London, UK (2019)
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