Publications of Mira Todorova

Bauer, K.-D.; Todorova, M.; Hingerl, K.; Neugebauer, J.: A first principles investigation of zine induced embrittlement at grain boundaries in bcc iron. Acta Materialia 90, pp. 69 - 76 (2015)

Todorova, M.; Neugebauer, J.: Connecting semiconductor defect chemistry with electrochemistry: Impact of the electrolyte on the formation and concentration of point defects in ZnO. Surface Science 631, pp. 190 - 195 (2015)

Todorova, M.; Neugebauer, J.: Identification of bulk oxide defects in an electrochemical environment. Faraday Discussions 180, pp. 97 - 112 (2015)

Cheng, S.-T.; Todorova, M.; Freysoldt, C.; Neugebauer, J.: Negatively charged ions on Mg(0001) surfaces: Appearance and origin of attractive adsorbate-adsorbate interactions. Physical Review Letters 113 (13), 136102 (2014)

Todorova, M.; Neugebauer, J.: Extending the concept of defect chemistry from semiconductor physics to electrochemistry. Physical Review Applied 1 (1), 014001 (2014)

Valtiner, M.; Todorova, M.; Neugebauer, J.: Hydrogen Adsorption on polar ZnO(0001)–Zn: Extending equilibrium surface phase diagrams to kinetically stabilized structures. Physical Review B 82 (16), 165418 (2010)

Valtiner, M.; Todorova, M.; Grundmeier, G.; Neugebauer, J.: Temperature Stabilized reconstructions at polar ZnO(0001). Physical Review Letters 103 (6), 065502 (2009)

Soon, A.; Wong, L.; Lee, M.; Todorova, M.; Delley, B.; Stampfl, C.: Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles. Surface Science 601, pp. 4775 - 4785 (2007)

Todorova, M.: Handling Time and Temperature in Materials Simulation. In: Characterization of Materials, 2nd Edition (Ed. Kaufman, E. N.). WILEY (2012)

Kenmoe, S.; Todorova, M.; Biedermann, P. U.; Neugebauer, J.: Impact of the vapour pressure of water on the equilibrium shape of ZnO nanoparticles: An ab-initio study. In APS March Meeting 2014, abstract #Q2.009. APS March Meeting 2014 , Denver, CO, USA, March 03, 2014 - March 07, 2014. (2014)

Kenmoe, S.; Todorova, M.; Biedermann, P. U.; Neugebauer, J.: Impact of the vapour pressure of water on the equilibrium shape of ZnO nanoparticles: An ab-initio study. In DPG Spring Meeting 2014, Abstract: O50.6. DPG Spring Meeting 2014 , Dresden, Germany, March 30, 2014 - April 04, 2015. (2014)

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)

Neugebauer, J.; Hickel, T.; Körmann, F.; Todorova, M.: Materials design and discovery in high-dimensional chemical and structural configuration spaces. Psi-k 2020 Conference, Lausanne, Switzerland (2024)

Neugebauer, J.; Yang, J.; Wang, Z.; Wippermann, S. M.; Todorova, M.: Challenges in developing machine learning potentials for fully explicit modeling of solid-liquid electrochemical interfaces. CECAM Workshop "Machine Learning Potentials: From Interfaces to Solution", Ruhr-University-Bochum, Bochum, Germany (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.: Future directions in materials from modelling. Future directions in materials research in Europe organised by the Materials Australia VIC-TAS Branch/RMIT Europe, Online (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)

Neugebauer, J.; Deißenbeck, F.; Wippermann, S. M.; Todorova, M.: Getting the Electrochemical Interface into an Ab Initio Supercell. CECAM workshop "Electrochemical Interfaces in Energy Storage: Advances in Simulations, Methods and Models", Lausanne, Switzerland (2024)