Publications of Sergey V. Levchenko

Janke, S. M.; Rossi, M.; Levchenko, S. V.; Kokott, S.; Scheffler, M.; Blum, V.: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 2 (3), 035002 (2020)

Bagus, P. S.; Nelin, C. J.; Levchenko, S. V.; Zhao, X.; Davis, E.; Kuhlenbeck, H.; Freund, H.-J.: Surface core level BE shifts for CaO(100): insights into physical origins. Physical Chemistry Chemical Physics 21 (45), pp. 25431 - 25438 (2019)

Bagus, P. S.; Nelin, C. J.; Zhao, X.; Levchenko, S. V.; Davis, E.; Weng, X.; Späth, F.; Papp, C.; Kuhlenbeck, H.; Freund, H.-J.: Revisiting surface core-level shifts for ionic compounds. Physical Review B 100 (11), 115419 (2019)

Levchenko, S. V.; Scheffler, M.: Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Computer Physics Communications 237, pp. 42 - 46 (2019)

Wang, H.; Levchenko, S. V.; Schultz, T.; Koch, N.; Scheffler, M.; Rossi, M.: Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111). Advanced Electronic Materials 5 (5), 1800891 (2019)

Andersen, M.; Levchenko, S. V.; Scheffler, M.; Reuter, K.: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), pp. 2752 - 2759 (2019)

Millet, M.-M.; Algara-Siller, G.; Wrabetz, S.; Mazheika, A.; Girgsdies, F.; Teschner, D.; Seitz, F.; Tarasov, A.; Levchenko, S. V.; Schlögl, R. et al.; Frei, E.: Ni Single Atom Catalysts for CO₂ Activation. Journal of the American Chemical Society 141 (6), pp. 2451 - 2461 (2019)

Schewski, R.; Lion, K.; Fiedler, A.; Wouters, C.; Popp, A.; Levchenko, S. V.; Schulz, T.; Schmidbauer, M.; Bin Anooz, S.; Grüneberg, R. et al.; Galazka, Z.; Wagner, G.; Irmscher, K.; Scheffler, M.; Draxl, C.; Albrecht, M.: Step-flow growth in homoepitaxy of β-Ga₂O₃ (100)-The influence of the miscut direction and faceting. APL Materials 7 (2), 022515 (2019)

Zhang, I. Y.; Logsdail, A. J.; Ren, X.; Levchenko, S. V.; Ghiringhelli, L. M.; Scheffler, M.: Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New Journal of Physics 21 (1), 013025 (2019)

Saini, S.; Sarker, D.; Basera, P.; Levchenko, S. V.; Ghiringhelli, L. M.; Bhattacharya, S.: Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures. The Journal of Physical Chemistry C 122 (29), pp. 16788 - 16794 (2018)

Kokott, S.; Levchenko, S. V.; Rinke, P.; Scheffler, M.: First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics 20 (3), 033023 (2018)

Bhattacharya, S.; Berger, D.; Reuter, K.; Ghiringhelli, L. M.; Levchenko, S. V.: Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Physical Review Materials 01 (07), 071601 (2017)

Ghiringhelli, L. M.; Carbogno, C.; Levchenko, S. V.; Mohamed, F. R.; Huhs, G.; Lüders, M.; Oliveira, M.; Scheffler, M.: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017)

Simon, U.; Alarcón Villaseca, S.; Shang, H.; Levchenko, S. V.; Arndt, S.; Epping, J. D.; Görke, O.; Scheffler, M.; Schomäcker, R.; Tol, J. v. et al.; Ozarowski, A.; Dinse, K.-P.: Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling. ChemCatChem 9 (18), pp. 3597 - 3610 (2017)

Alarcón Villaseca, S.; Ormeci, A.; Levchenko, S. V.; Schlögl, R.; Grin, Y.; Armbrüster, M.: CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space. ChemPhysChem 18 (4), pp. 334 - 337 (2017)

Ghiringhelli, L. M.; Vybiral, J.; Ahmetcik, E.; Ouyang, R.; Levchenko, S. V.; Draxl, C.; Scheffler, M.: Learning physical descriptors for materials science by compressed sensing. New Journal of Physics 19 (2), 023017 (2017)

Mazheika, A.; Levchenko, S. V.: Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations. The Journal of Physical Chemistry C 120 (47), pp. 26934 - 26944 (2016)

Kirsch, H.; Zhao, X.; Ren, Z.; Levchenko, S. V.; Campen, R. K.: CH₂ Stabilized at Steps on Ru(0001) by Coadsorbates. The Journal of Physical Chemistry C 120 (43), pp. 24724 - 24733 (2016)

Alarcón Villaseca, S.; Levchenko, S. V.; Armbrüster, M.: CO adsorption on the GaPd(̄1̄1̄1) surface: a comparative DFT study using different functionals. Physical Chemistry Chemical Physics 18 (21), pp. 14390 - 14400 (2016)

Fujimori, Y.; Zhao, X.; Shao, X.; Levchenko, S. V.; Nilius, N.; Sterrer, M.; Freund, H.-J.: Interaction of Water with the CaO(001) Surface. The Journal of Physical Chemistry C 120 (10), pp. 5565 - 5576 (2016)