Publications of Mira Todorova

Deißenbeck, F.; Surendralal, S.; Todorova, M.; Wippermann, S. M.; Neugebauer, J.: Revealing the Reaction Pathway of Anodic Hydrogen Evolution at Magnesium Surfaces in Aqueous Electrolytes. Journal of the American Chemical Society 146 (44), pp. 30314 - 30319 (2024)

Schwarz, T.; Yang, J.; Aota, L. S.; Woods, E.; Zhou, X.; Neugebauer, J.; Todorova, M.; McCarroll, I.; Gault, B.: Quasi-“In Situ” Analysis of the Reactive Liquid-Solid Interface during Magnesium Corrosion Using Cryo-Atom Probe Tomography. Advanced Materials 36 (32), 2401735 (2024)

Yang, J.; Todorova, M.; Neugebauer, J.: Comparative analysis of surface phase diagrams in aqueous environment: Implicit vs explicit solvation models. The Journal of Chemical Physics 160 (16), 164715 (2024)

Surendralal, S.; Todorova, M.; Neugebauer, J.: Laterally Resolved Free Energy Profiles and Vibrational Spectra of Chemisorbed H Atoms on Pt(111). Journal of Chemical Theory and Computation 20 (5), pp. 2192 - 2201 (2024)

Kumar, K. B. S.; Todorova, M.; Neugebauer, J.: Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys. Physical Review Materials 7, 095802 (2023)

Yoo, S.-H.; Todorova, M.; Neugebauer, J.; Van de Walle, C. G.: Microscopic Origin of Polarization Charges at GaN/(Al,Ga)N Interfaces. Physical Review Applied 19, 064037 (2023)

Yoo, S.-H.; Kim, S.-H.; Woods, E.; Gault, B.; Todorova, M.; Neugebauer, J.: Origins of the hydrogen signal in atom probe tomography: case studies of alkali and noble metals. New Journal of Physics 24, 013008 (2022)

Kim, S.-H.; Yoo, S.-H.; Chakraborty, P.; Jeong, J.; Lim, J.; El-Zoka, A.; Zhou, X.; Stephenson, L.; Hickel, T.; Neugebauer, J. et al.; Scheu, C.; Todorova, M.; Gault, B.: Understanding Alkali Contamination in Colloidal Nanomaterials to Unlock Grain Boundary Impurity Engineering. Journal of the American Chemical Society 144 (2), pp. 987 - 994 (2022)

Kim, S.-H.; Yoo, S.-H.; Shin, S.; El-Zoka, A.; Kasian, O.; Lim, J.; Jeong, J.; Scheu, C.; Neugebauer, J.; Lee, H. et al.; Todorova, M.; Gault, B.: Controlled Doping of Electrocatalysts through Engineering Impurities. Advanced Materials, 2203030 (2022)

Yoo, S.-H.; Todorova, M.; Wickramaratne, D.; Weston, L.; Van de Walle, C. G.; Neugebauer, J.: Finite-size correction for slab supercell calculations of materials with spontaneous polarization. npj Computational Materials 7 (1), 58 (2021)

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)

Deißenbeck, F.; Freysoldt, C.; Todorova, M.; Neugebauer, J.; Wippermann, S. M.: Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach. Physical Review Letters 126 (13), 136803 (2021)

Yoo, S.-H.; Siemer, N.; Todorova, M.; Marx, D.; Neugebauer, J.: Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support. The Journal of Physical Chemistry C 123 (9), pp. 5495 - 5506 (2019)

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)

Neuß, D.; McCaroll, I.; Zhang, S.; Woods, E.; Delis, W. J.; Tanure, L.; Springer, H.; Sandlöbes, S.; Yang, J.; Todorova, M. et al.; Zander, D.; Scheu, C.; Schneider, J. M.; Hans, M.: High-resolution chemical and structural characterization of the native oxide scale on a Mg-based alloy. arXiv (2023)

Yoo, S.-H.; Kim, S.-H.; Woods, E.; Gault, B.; Todorova, M.; Neugebauer, J.: Origins of the hydrogen signal in atom probe tomography. arXiv (2021)