The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin


Dr. Sergey Levchenko


Member since 11/2008


Assistant Professor of Center for Energy Science and Technology



  1. L. M. Ghiringhelli, C. Baldauf, T. Bereau, S. Brockhauser, C. Carbogno, J. Chamanara, S. Cozzini, S. Curtarolo, C. Draxl, S. Dwaraknath, Á. Fekete, J. Kermode, C. T. Koch, M. Kühbach, A. N. Ladines, P. Lambrix, M.-O. Lenz-Himmer, S. Levchenko, M. Oliveira, A. Michalchuk, R. Miller, B. Onat, P. Pavone, G. Pizzi, B. Regler, G.-M. Rignanese, J. Schaarschmidt, M. Scheidgen, A. Schneidewind, T. Sheveleva, C. Su, D. Usvyat, O. Valsson, C. Wöll, and M. Scheffler,
    Shared Metadata for Data-Centric Materials Science.
    Scientific Data 10, 626 (2023); https://doi.org/10.1038/s41597-023-02501-8
    Download: pdf



  1. L. Foppa, T. A. R. Purcell, S. V. Levchenko, M. Scheffler, and L. M. Ghiringhelli,
    Hierarchical symbolic regression for identifying key physical parameters correlated with bulk properties of perovskites .
    Physical Review Letters 129, 55301 (2022); https://doi.org/10.1103/PhysRevLett.129.055301
    Download: pdf
  2. A. Mazheika, Y. Wang, R. Valero, F. Vines, F. Illas, L. Ghiringhelli, S. Levchenko, and M. Scheffler,
    Artificial-intelligence-driven discovery of catalyst “genes” with application to CO2 activation on semiconductor oxides.
    Nature Communications 13, 419 (2022); https://doi.org/10.1038/s41467-022-28042-z
    Download: pdf

  3. C. Tantardini, S. Kokott, X. Gonze, S.V. Levchenko and W.A. Saidi,
    “Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers.
    Applied Materials Today 26, 101380 (2022).
    Download: pdf



  1. A. Mazheika, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler,
    Materials for turning greenhouse gases into useful chemicals and fuels: a route identified by high-throughput calculations and artificial intelligence.
    In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 44–46 (2021).
    Download: pdf



  1. S.M. Janke, M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler, and V. Blum,
    Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Accepted in Electron. Struct. (June 11, 2020); https://doi.org/10.1088/2516-1075/ab9bb5
    Preprint download: pdf



  1. M. Andersen, S.V. Levchenko, M. Scheffler, and K. Reuter,
    Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catal. 9, 2752-2759 (2019); https://doi.org/10.1021/acscatal.8b04478
    Reprint download: pdf
  2. P. S. Bagus, C. J. Nelin, X. Zhao, S.V. Levchenko, E. Davis, X. Weng, F. Späth, C. Papp, H. Kuhlenbeck and H.-J. Freund,
    Revisiting surface core-level shifts for ionic compounds. Physical Review B 100 (11), 115419 (2019); https://doi.org/10.1103/PhysRevB.100.115419
    Reprint download: pdf

  3. P. S. Bagus, C. J. Nelin, 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 (2019); https://doi.org/10.1039/c9cp04847b
    Reprint download: pdf

  4. S.V. Levchenko and M. Scheffler,
    Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Comput. Phys. Comm. 237, 42-46 (2019); https://doi.org/10.1016/j.cpc.2018.11.004
    Reprint download: pdf
  5. M.-M. Millet, 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. J. Am. Chem. 141, 2451-2461 (2019); https://doi.org/10.1021/jacs.8b11729

  6. R. Schewski, 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, 022515 (2019);  https://doi.org/10.1063/1.5054943

  7. H. Wang, 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). Adv. Electron. Mater. 5, 180091 (2019);  https://doi.org/10.1002/aelm.201800891

  8. I.-Y. Zhang, 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 J. Phys. 21, 013025 (2019);  https://doi.org/10.1088/1367-2630/aaf751



  1. S. Kokott, S.V. Levchenko, P. Rinke, and M. Scheffler,
    First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New J. Phys. 20, 033023 (2018); https://doi.org/10.1088/1367-2630/aaaf44



  1. S. Bhattacharya, D. Berger, K. Reuter, L.M. Ghiringhelli, and S.V. Levchenko,
    Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Phys. Rev. Materials 1, 071601(R) (2017) .
    Reprint download: pdf, Supplementary material: pdf DOI: 10.1103/PhysRevMaterials.1.071601.
  2. L.M. Ghiringhelli, C. Carbogno, S.V. Levchenko, F. Mohamed, G. Huhs, M. Lueders, 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).
    Reprint download: pdf, Supplementary material: pdf DOI: 10.1038/s41524-017-0048-5.
  3. L.M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S.V. Levchenko, C. Draxl, and M. Scheffler,
    Learning physical descriptors for materials science by compressed sensing. New J. Phys. 19, 023017 (2017).
    Reprint download: pdf DOI: 10.1088/1367-2630/aa57bf.
  4. A. Mazheika and S.V. Levchenko,
    Ni Substitutional Defects in Bulk and at the (001) surface of MgO from First-Principles Calculations. J. Phys. Chem. C 120, 26934-26944 (2017).
    Reprint download: pdfSupplementary material: pdf DOI: 10.1021/acs.jpcc.6b09505.



  1. Y. Fujimori, X. Zhao, Xi. Shao, S.V. Levchenko, N. Nilius, M. Sterrer, and H.-J. Freund,
    Interaction of Water with the CaO(001) Surface. J. Phys. Chem. C 120, 5565-5576 (2016).
    Reprint download: pdf
  2. L.M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, and M. Scheffler,
    Towards a Common Format for Computational Materials Science Data. Published as "Ψk Scientific Highlight of the Month", n. 131 (July 2016).
    Reprint download: pdf



  1. L.M. Ghiringhelli and S.V. Levchenko,
    Strengthening gold-gold bonds by complexing gold clusters with noble gases. Inor. Chem. Comm. 55, 153-156 (2015).
    Reprint download: pdf, Supplementary material: pdf
  2. L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler,
    Big Data of Materials Science: Critical Role of the Descriptor. Phys. Rev. Lett. 114, 105503 (2015).
    Reprint download: pdf, Supplementary material: pdf
  3. S.V. Levchenko, 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. Comp. Phys. Comm. 192, 60-69 (2015).
    Reprint download: pdf
  4. N.A. Richter, F. Stavale, S.V. Levchenko, N. Nilius, H.-J. Freund, and M. Scheffler,
    Defect complexes in Li-doped MgO. Phys. Rev. B 91, 195305 (2015).
    Reprint download: pdf
  5. X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L.M. Ghiringhelli, H.-J. Freund, M. Sterrer, N. Nilius, and S.V. Levchenko,
    Formation of Water Chains on CaO(001): What Drives the 1D Growth? J. Phys. Chem. Lett. 6, 1204-1208 (2015).
    Reprint download: pdf



  1. S. Bhattacharya, S. Levchenko, L.M. Ghiringhelli and M. Scheffler,
    Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms. New J. Phys. 16, 123016 (2014).
    Reprint download: pdf
  2. H. Kirsch, X. Zhao, Z. Ren, S.V. Levchenko, M. Wolf, R. Kramer Campen,
    Controlling CH2 dissociation on Ru(0001) through surface site blocking by adsorbed hydrogen. J. Catal. 320, 89-96 (2014).
    Reprint download: pdf



  1. S. Bhattacharya, S. Levchenko, L.M. Ghiringhelli, and M. Scheffler,
    Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of MgMOx. Phys. Rev. Lett. 111, 135501 (2013).
    Reprint download: pdf, Supplementary material: pdf
  2. N. Marom, R.A. DiStasio Jr., V. Atalla, S. Levchenko, A.M. Reilly, J.R. Chelikowsky, L. Leiserowitz, and A. Tkatchenko,
    Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angew. Chem. Int. Ed. 52, 6629-6632 (2013).
    Reprint download: pdf. DOI: 10.1002/anie.201301938.
  3. N.A. Richter, S. Sicolo, S.V. Levchenko, J. Sauer, and M. Scheffler,
    Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO (100). Phys. Rev. Lett. 111, 045502 (2013).
    Reprint download: pdf, Supplementary material: pdf



  1. L.O. Paz-Borbón. G. Barcaro, A. Fortunelli, and S. Levchenko,
    AuN clusters (N=1-6) supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies. Phys. Rev. B 85, 155409 (2012).
    Reprint download: pdf



  1. S. Arndt, G. Laugel, S. Levchenko, R. Horn, M. Baerns, M. Scheffler, R. Schlögl, and R. Schomäcker,
    A critical assessment of Li/MgO-based catalysts for the oxidative coupling of methane. Cat. Rev. Science and Engineering 53, 424-514 (2011).
    Reprint download: pdf



  1. P. Myrach, N. Nilius, S. Levchenko, A. Gonchar, T. Risse, K.-P. Dinse, L.A. Boatner, W. Frandsen, R. Horn, H.-J. Freund, R. Schlögl, and M. Scheffler,
    "Temperature-dependent morphology, magnetic, and optical properties of Li-doped MgO". ChemCatChem 2, 854-862 (2010).
    Reprint download: pdf

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