Publications of Sergey V. Levchenko

Journal Article (32)

2019
Journal Article
Levchenko, S.V. and M. Scheffler: Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Computer Physics Communications 237, 42–46 (2019).
Journal Article
Wang, H., S.V. Levchenko, T. Schultz, N. Koch, M. Scheffler and M. Rossi: 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).
Journal Article
Andersen, M., S.V. Levchenko, M. Scheffler and K. Reuter: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), 2752–2759 (2019).
Journal Article
Millet, M.-M., G. Algara-Siller, S. Wrabetz, A. Mazheika, F. Girgsdies, D. Teschner, F. Seitz, A. Tarasov, S.V. Levchenko, R. Schlögl and E. Frei: Ni Single Atom Catalysts for CO2 Activation. Journal of the American Chemical Society 141 (6), 2451–2461 (2019).
Journal Article
Schewski, R., K. Lion, A. Fiedler, C. Wouters, A. Popp, S.V. Levchenko, T. Schulz, M. Schmidbauer, S. Bin Anooz, R. Grüneberg, Z. Galazka, G. Wagner, K. Irmscher, M. Scheffler, C. Draxl and M. Albrecht: Step-flow growth in homoepitaxy of β-Ga2O3 (100)-The influence of the miscut direction and faceting. APL Materials 7 (2), 022515 (2019).
Journal Article
Zhang, I.Y., A.J. Logsdail, X. Ren, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: 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).
2018
Journal Article
Saini, S., D. Sarker, P. Basera, S.V. Levchenko, L.M. Ghiringhelli and S. Bhattacharya: 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), 16788–16794 (2018).
Journal Article
Kokott, S., S.V. Levchenko, P. Rinke and M. Scheffler: First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics 20 (3), 033023 (2018).
2017
Journal Article
Bhattacharya, S., D. Berger, K. Reuter, L.M. Ghiringhelli and S.V. Levchenko: Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Physical Review Materials 01 (07), 071601 (2017).
Journal Article
Ghiringhelli, L.M., C. Carbogno, S.V. Levchenko, F.R. Mohamed, G. Huhs, M. Lüders, M. Oliveira and M. Scheffler: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017).
Journal Article
Simon, U., S. Alarcón Villaseca, H. Shang, S.V. Levchenko, S. Arndt, J.D. Epping, O. Görke, M. Scheffler, R. Schomäcker, J.van Tol, A. Ozarowski and K.-P. Dinse: Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling. ChemCatChem 9 (18), 3597–3610 (2017).
Journal Article
Alarcón Villaseca, S., A. Ormeci, S.V. Levchenko, R. Schlögl, Y. Grin and M. Armbrüster: CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space. ChemPhysChem 18 (4), 334–337 (2017).
Journal Article
Ghiringhelli, L.M., J. Vybiral, E. Ahmetcik, R. Ouyang, S.V. Levchenko, C. Draxl and M. Scheffler: Learning physical descriptors for materials science by compressed sensing. New Journal of Physics 19 (2), 023017 (2017).
2016
Journal Article
Mazheika, A. and S.V. Levchenko: Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations. The Journal of Physical Chemistry C 120 (47), 26934–26944 (2016).
Journal Article
Kirsch, H., X. Zhao, Z. Ren, S.V. Levchenko and R.K. Campen: CH2 Stabilized at Steps on Ru(0001) by Coadsorbates. The Journal of Physical Chemistry C 120 (43), 24724–24733 (2016).
Journal Article
Alarcón Villaseca, S., S.V. Levchenko and M. Armbrüster: CO adsorption on the GaPd(̄1̄1̄1) surface: a comparative DFT study using different functionals. Physical Chemistry Chemical Physics 18 (21), 14390–14400 (2016).
Journal Article
Fujimori, Y., X. Zhao, X. Shao, S.V. Levchenko, N. Nilius, M. Sterrer and H.-J. Freund: Interaction of Water with the CaO(001) Surface. The Journal of Physical Chemistry C 120 (10), 5565–5576 (2016).
2015
Journal Article
Levchenko, S.V., X. Ren, J. Wieferink, P. Rinke, V. Blum, M. Scheffler and R. Johanni: Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications 192, 60–69 (2015).
Journal Article
Richter, N., F. Stavale, S.V. Levchenko, N. Nilius, H.-J. Freund and M. Scheffler: Defect complexes in Li-doped MgO. Physical Review B 91 (19), 195305 (2015).
Journal Article
Ghiringhelli, L.M. and S.V. Levchenko: Strengthening gold-gold bonds by complexing gold clusters with noble gases. Inorganic Chemistry Communications 55, 153–156 (2015).
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