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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 (14)

4.
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)
5.
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)
6.
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)
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. TMS 2021 Meeting, online meeting, Orlando, FL, USA (2020)
8.
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)
9.
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)
10.
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)
11.
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)
12.
Talk
Todorova, M.; Surendralal, S.; Neugebauer, J.: First-principles approach to model electrochemical reactions at the solid-liquid interface. Spring Meeting of the German Physical Society (DPG 2019), Regensburg, Germany (2019)
13.
Talk
Neugebauer, J.; Surendralal, S.; Todorova, M.: Extending First-Principles Calculations to Model Electrochemical Reactions at the Solid-Liquid Interface. Towards Reality in Nanoscale Materials X, Levi, Finnland (2019)
14.
Talk
Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: A fully ab initio approach to electrochemistry and corrosion. CNLS colloquium, Los Alamos National Laboratory, Los Alamos, NM, USA (2019)
15.
Talk
Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: Modelling electrochemical solid/liquid interfaces by first principles calculations. 19th International Workshop on Computational Physics and Material Science: Total Energy and Force Methods, ICTP, Trieste, Italy (2019)
16.
Talk
Surendralal, S.; Todorova, M.; Finnis, M. W.; Neugebauer, J.: A molecular dynamics study of the Mg(0001)/H2O interface using empirical potentials. IMPRS-SURMAT Annual Retreat 2017, Meschede, Germany (2017)
17.
Talk
Surendralal, S.; Todorova, M.; Neugebauer, J.: Automated calculations for charged point defects in MgO and α-Fe2O3. DPG-Frühjahrstagung 2016, Regensburg, Germany (2016)

Poster (3)

18.
Poster
Surendralal, S.; Todorova, M.; Finnis, M. W.; Neugebauer, J.: Effect of external electric fields on the Mg(0001)/H2O interface studied by empirical potentials using automated tools. The electrode potential in electrochemistry workshop - A challenge for electronic structure theory calculations, Castle Reisensburg (Ulm), Germany (2017)
19.
Poster
Surendralal, S.; Todorova, M.; Neugebauer, J.: Effect of external electric fields on the Mg(0001)/H2O. High electric Fields in Electrochemistry and in Atom Probe Tomography - Workshop, Ringberg Castle, Tegernsee, Germany (2017)
20.
Poster
Surendralal, S.; Todorova, M.; Neugebauer, J.: The Mg(0001)/H2O interface studied by empirical potentials and density functional. DPG-Frühjahrstagung 2017, Dresden, Germany (2017)
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