Todorova, M.; Neugebauer, J.: Stabilization of polar ZnO surfaces. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)
Todorova, M.: Structure and stability of ZnO(0001) surfaces in a humid oxygen atmosphere. Seminar Halbleiterphysik, Institut für Experimentelle Physik II, Universität Leipzig, Germany (2009)
Todorova, M.; Neugebauer, J.: Extending the Concept of Semiconductor Defect Chemistry to Electro Chemistry: A Novel Approach to Construct ab Initio Electrochemical E/pH Diagrams. 216th ECS Meeting, Vienna, Austria (2009)
Todorova, M.: Materials under realistic conditions: Oxidation of Pd, stabilization of ZnO surfaces, and the description of ice. Kolloquium des Hochschullehrernachwuchs der Fakultät für Chemie und Biochemie, Ruhr Universitaet Bochum, Germany (2009)
Todorova, M.: Materials under realistic conditions: Oxidation of Pd, stabilization of ZnO surfaces, and the description of ice. Ruhr Universität Bochum, HLN-Kolloquium, Bochum, Germany (2009)
Todorova, M.; Ismer, L.; Neugebauer, J.: Role of anharmonic contributions for the elasticity of ice. Fruehjahrstagung der Deutschen Physikalischen Gesellschaft, Dresden, Germany (2009)
Todorova, M.; Ismer, L.; Neugebauer, J.: Role of anharmonic contributions for the elasticity of ice. March meeting of the American Physical Society (APS), Pittsburg, USA (2009)
Todorova, M.; Neugebauer, J.: Towards an ab initio description of corrosion. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
Todorova, M.; Neugebauer, J.: A new approach to obtain electrochemical E/pH diagrams derived from the viewpoint of semiconductor defects. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
Todorova, M.; Borg, M.; Stampfl, C.; Scheffler, M.: Order-disorder phase transitions: a DFT- (Wang-Landau) MC study. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
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)
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)
Surendralal, S.; Todorova, M.; Neugebauer, J.: The Mg(0001)/H2O interface studied by empirical potentials and density functional. DPG-Frühjahrstagung 2017, Dresden, Germany (2017)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of Zn-ions in water: An ab initio molecular dynamics study. ICMR Workshop - Workshop on Charged Systems and Solid/Liquid Interfaces, University of California , Santa Barbara, USA (2015)
Scientists of the Max-Planck-Institut für Eisenforschung pioneer new machine learning model for corrosion-resistant alloy design. Their results are now published in the journal Science Advances
This project will aim at developing MEMS based nanoforce sensors with capacitive sensing capabilities. The nanoforce sensors will be further incorporated with in situ SEM and TEM small scale testing systems, for allowing simultaneous visualization of the deformation process during mechanical tests
The utilization of Kelvin Probe (KP) techniques for spatially resolved high sensitivity measurement of hydrogen has been a major break-through for our work on hydrogen in materials. A relatively straight forward approach was hydrogen mapping for supporting research on hydrogen embrittlement that was successfully applied on different materials, and…
It is very challenging to simulate electron-transfer reactions under potential control within high-level electronic structure theory, e. g. to study electrochemical and electrocatalytic reaction mechanisms. We develop a novel method to sample the canonical NVTΦ or NpTΦ ensemble at constant electrode potential in ab initio molecular dynamics…
Photovoltaic materials have seen rapid development in the past decades, propelling the global transition towards a sustainable and CO2-free economy. Storing the day-time energy for night-time usage has become a major challenge to integrate sizeable solar farms into the electrical grid. Developing technologies to convert solar energy directly into…
Crystal Plasticity (CP) modeling [1] is a powerful and well established computational materials science tool to investigate mechanical structure–property relations in crystalline materials. It has been successfully applied to study diverse micromechanical phenomena ranging from strain hardening in single crystals to texture evolution in…
The field of micromechanics has seen a large progress in the past two decades, enabled by the development of instrumented nanoindentation. Consequently, diverse methodologies have been tested to extract fundamental properties of materials related to their plastic and elastic behaviour and fracture toughness. Established experimental protocols are…
Statistical significance in materials science is a challenge that has been trying to overcome by miniaturization. However, this process is still limited to 4-5 tests per parameter variance, i.e. Size, orientation, grain size, composition, etc. as the process of fabricating pillars and testing has to be done one by one. With this project, we aim to…