Eva Rauls

Theoretical solid state physics
- Surface science
- Defect physics
- Heterogeneous catalysis
- Molecular adsorption
- Computational modelling with mainly ab initio methods

1. S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, P. Deimel, P. A. Casado, D. Duncan, W. G. Schmidt, J. Barth, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schoefberger, S. Muellegger, "On-Surface Site-Selective Cyclization of Corrole Radicals", ACS Nano, DOI: 10.1021/acsnano.7b00766
   (2017). 
2. A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W. G. Schmidt, "Surface induced vibrational modes in the fluorescence spectra of PTCDA on the KCl and NaCl(100) surfaces", J. Phys. Chem. C 120, 11926 (2016).
3. S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber, W.G.Schmidt, and R. Koch, "Mechanism for nuclear andelectron spin excitation by radio frequency current", Phys. Rev. B 92, 220418(R)(2015).

1. H.J. von Bardeleben, J.L. Cantin, U. Gerstmann, A. Scholle, S. Greulich-Weber, E. Rauls, M. Landmann, W.G. Schmidt, A. Gentils, J. Botsoa, and M.F. Barthe, "Identification of the Nitrogen Split Interstitial (N-N)N in GaN", Phys. Rev. Lett. 109, 206402, (2012).
2. F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G.Schmidt, and E. Rauls, "Combined ab initio and classical potential simulation study on thesilicon carbide precipitation in silicon", Phys. Rev. B 84, 064126 (2011).
3. E. Rauls and L. Hornekaer, "Catalyzed Routes to Molecular Hydrogen Formation and Hydrogen Addition Reactions on Neutral Polycyclic Aromatic Hydrocarbons Under Interstellar Conditions", The Astrophysical Journal, 679, 531 (2008).
4. M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, "The atomic structure of ternary amorphous TixSi1?xO2 hybrid oxides", J. Phys. Condens. Matter 26, 253201 (2014).

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• Behavior of single molecules, especially macromolecules, on surfaces and their interaction with e.g. electrical fields.
• Molecular crystals and their functionalization for tuning properties