Publications of Sergey V. Levchenko
All genres
Journal Article (35)
2020
Journal Article
Janke, S.M., M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler and : Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 2 (3), 035002 (2020).
2019
Journal Article
S.V. Levchenko, M. Scheffler and K. Reuter: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), 2752–2759 (2019).
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Journal Article
S.V. Levchenko, X. Zhao, E. Davis, H. Kuhlenbeck and H.-J. Freund: Surface core level BE shifts for CaO(100): insights into physical origins. Physical Chemistry Chemical Physics 21 (45), 25431–25438 (2019).
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Journal Article
X. Zhao, S.V. Levchenko, E. Davis, X. Weng, , , H. Kuhlenbeck and H.-J. Freund: Revisiting surface core-level shifts for ionic compounds. Physical Review B 100 (11), 115419 (2019).
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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
Millet, M.-M., G. Algara-Siller, S. Wrabetz, A. Mazheika, F. Girgsdies, D. Teschner, , 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
S.V. Levchenko, , , , , , , , M. Scheffler, and : Step-flow growth in homoepitaxy of β-Ga2O3 (100)-The influence of the miscut direction and faceting. APL Materials 7 (2), 022515 (2019).
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Journal Article
Wang, H., S.V. Levchenko, , , 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
Zhang, I.Y., , , 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
Kokott, S., S.V. Levchenko, 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).
Journal Article
S.V. Levchenko, L.M. Ghiringhelli and : 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).
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Journal Article
Alarcón Villaseca, S., , S.V. Levchenko, R. Schlögl, and : CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space. ChemPhysChem 18 (4), 334–337 (2017).
Journal Article
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).
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Journal Article
Ghiringhelli, L.M., C. Carbogno, S.V. Levchenko, F.R. Mohamed, , , 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
Ghiringhelli, L.M., , E. Ahmetcik, R. Ouyang, S.V. Levchenko, and M. Scheffler: Learning physical descriptors for materials science by compressed sensing. New Journal of Physics 19 (2), 023017 (2017).
Journal Article
S. Alarcón Villaseca, H. Shang, S.V. Levchenko, , , , M. Scheffler, , , and : 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).
, 2016
Journal Article
Alarcón Villaseca, S., S.V. Levchenko and : 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).
Journal Article
Kirsch, H., X. Zhao, , 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
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).