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, Belgrade, Serbia (2020)
Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: Predicting atomic structure and chemical reactions at solid-liquid interfaces by first principles. Operando surface science – Atomistic insights into electrified solid/liquid interfaces (708. WE-Heraeus-Seminar), Physikzentrum, Bad Honnef, Germany (2019)
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)
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)
Todorova, M.; Surendralal, S.; Neugebauer, J.: Building an ab-initio potentiostat in a standard DFT code with periodic boundary conditions. ELRC2019 - IPAM reuniuon workshop, Lake Arrowhead, CA, USA (2019)
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)
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)
Neugebauer, J.; Todorova, M.; Grabowski, B.; Hickel, T.: Modelling structural materials in realistic environments by ab initio thermodynamics. Hume-Rothery Award Symposium, TMS2019 Annual Meeting and Exhibition, San Antonio, TX, USA (2019)
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)
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)
Todorova, M.: From semiconductor defect chemistry to electrochemistry: Challenges and insights. AMaSiS 2018 Workshop, Weierstrass Institute for Applied Analysis and Stochastics, Berlin, Germany (2018)
Todorova, M.: Stability and reactivity of solid/liquid interfaces from ab initio calculations. International Workshop on Computational Electrochemistry, Aalto University, Helsinki, Finland (2018)
Todorova, M.: Insights into electrochemical problems from the perspective of semiconductor defect chemistry. International Workshop on Computational Electrochemistry, Aalto University, Helsinki, Finland (2018)
Todorova, M.: Atomistic insights into surface stability and reactivity at solid/liquid interfaces from first principles calculations. Technical University Vienna, Vienna, Austria (2018)
Laser Powder Bed Fusion (LPBF) is the most commonly used Additive Manufacturing processes. One of its biggest advantages it offers is to exploit its inherent specific process characteristics, namely the decoupling the solidification rate from the parts´volume, for novel materials with superior physical and mechanical properties. One prominet…
In this project we pursue recent developments in the field of austenitic steels with up to 18% reduced mass density. The alloys are based on the Fe-Mn-Al-C system.
Magnetic properties of magnetocaloric materials is of utmost importance for their functional applications. In this project, we study the magnetic properties of different materials with the final goal to discover new magnetocaloric materials more suited for practical applications.
Electro-responsive interfaces alter their properties in response to an electric potential trigger. Hence, such 'smart' interfaces offer exciting possibilities for applications in, for instance, microfluidics, separation systems, biosensors and -analytics.
In this project we study a new strategy for the theory-guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical approach in conjunction with experiments. Parameter-free density functional theory calculations are used to provide theoretical guidance in selecting and optimizing Ti-based alloys...
Local lattice distortion is one of the core effects in complex concentrated alloys (CCAs). It has been expected that the strength CCAs can be improved by inducing larger local lattice distortions. In collaboration with experimentalists, we demonstrated that VCoNi has larger local lattice distortions and indeed has much better strength than the…
Water electrolysis has the potential to become the major technology for the production of the high amount of green hydrogen that is necessary for its widespread application in a decarbonized economy. The bottleneck of this electrochemical reaction is the anodic partial reaction, the oxygen evolution reaction (OER), which is sluggish and hence…