Mira Todorova

Max-Planck-Institut für Nachhaltige Materialien — Germany

Chemistry · Physical Sciences

20h-index1.9kcitations158works2.82yr avg
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Research Topics

Electrochemical Analysis and Applications(22), Corrosion Behavior and Inhibition(20), Catalytic Processes in Materials Science(15), Spectroscopy and Quantum Chemical Studies(15), Industrial Vision Systems and Defect Detection(14)

Publications158 total

Computing and Understanding Solvation Effects in Electrochemical Systems from First-Principles and Atomistic Calculations
ECS Meeting Abstracts·2025
<i>(Invited)</i> Advancing Ab Initio Computations to Handle Realistic Electrochemical Interfaces
ECS Meeting Abstracts·2025
Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces
arXiv (Cornell University)·2025Open Access
(<i>Invited</i>) Reaction Mechanisms, Reaction Barriers and Free Energy Surfaces at Electrochemical Solid/Liquid Interfaces from (ab initio) Molecular Dynamics Calculations
ECS Meeting Abstracts·2025
Development of an atomic cluster expansion potential for iron and its oxides
npj Computational Materials·2025· 7 citedOpen Access
ENERGY SECURITY OF THE REPUBLIC OF BULGARIA
2025Open Access
Statistical phase evaluation approach for defect phase diagrams
Physical review. B./Physical review. B·2025Open Access
Molecular H<sub>2</sub> as the Reducing Agent in Low-Temperature Oxide Reduction Using Calcium Hydride
Journal of the American Chemical Society·2025· 1 cited
First principles approaches and concepts for electrochemical systems
arXiv (Cornell University)·2024· 2 citedOpen Access
SPEA -- an analytical thermodynamic model for defect phase diagram
arXiv (Cornell University)·2024Open Access
Revealing the Reaction Pathway of Anodic Hydrogen Evolution at Magnesium Surfaces in Aqueous Electrolytes
Journal of the American Chemical Society·2024· 13 citedOpen Access
(Invited) Unveiling Fundamental Reaction Mechanisms at the Electrochemical Interface by Ab Initio Simulations
ECS Meeting Abstracts·2024
(Invited) Insights into Atomistic Processes at Electrified Solid/Liquid Interfaces from Ab Initio Calculations
ECS Meeting Abstracts·2024
On the origin of univalent Mg$^+$ ions in solution and their role in anomalous anodic hydrogen evolution
arXiv (Cornell University)·2024Open Access
Quasi‐“In Situ” Analysis of the Reactive Liquid‐Solid Interface during Magnesium Corrosion Using Cryo‐Atom Probe Tomography
Advanced Materials·2024· 18 citedOpen Access
Comparative analysis of surface phase diagrams in aqueous environment: Implicit vs explicit solvation models
The Journal of Chemical Physics·2024· 3 citedOpen Access
Laterally Resolved Free Energy Profiles and Vibrational Spectra of Chemisorbed H Atoms on Pt(111)
Journal of Chemical Theory and Computation·2024· 4 citedOpen Access
A first-principles study of Zn induced liquid metal embrittlement at bcc and fcc grain boundaries
arXiv (Cornell University)·2024· 2 citedOpen Access
High-resolution chemical and structural characterization of the native oxide scale on a Mg-based alloy
Corrosion Science·2023· 13 cited
Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys
Physical Review Materials·2023· 7 citedOpen Access
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Frequent Co-authors

Jörg Neugebauer(34), Su‐Hyun Yoo(8), Sudarsan Surendralal(6), Tilmann Hickel(5), Baptiste Gault(5), Christina Scheu(5), Aloysius Soon(4), B. Delley(4), Catherine Stampfl(4), Stefan Wippermann(4), Se‐Ho Kim(4), Eric Woods(4), Jing Yang(4), Florian Deißenbeck(3), Ayman A. El‐Zoka(3), Joohyun Lim(3), Jiwon Jeong(3), Ingrid McCarroll(3), Anoop Kishore Vatti(3), Jan Janßen(2)