Search results

Swinburne, T. D.; Janssen, J.; Todorova, M.; Simpson, G.; Plechac, P.; Luskin, M.; Neugebauer, J.: Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond. Physical Review B 102 (10), 100101(R) (2020)

Janßen, J.; Surendralal, S.; Lysogorskiy, Y.; Todorova, M.; Hickel, T.; Drautz, R.; Neugebauer, J.: pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)

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)

Surendralal, S.; Todorova, M.; Finnis, M. W.; Neugebauer, J.: First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion. Physical Review Letters 120 (24), 246801 (2018)

Yoo, S.-H.; Todorova, M.; Neugebauer, J.: Selective Solvent-Induced Stabilization of Polar Oxide Surfaces in an Electrochemical Environment. Physical Review Letters 120 (6), 066101 (2018)

Vatti, A. K.; Todorova, M.; Neugebauer, J.: Ab Initio Determined Phase Diagram of Clean and Solvated Muscovite Mica Surfaces. Langmuir 32 (4), pp. 1027 - 1033 (2016)

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.: 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)