Person
Dr. Sergey Levchenko
Member since 11/2008
Email:
RESEARCH TOPICS
Assistant Professor of Center for Energy Science and Technology
2023
Articles
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
2022
Articles
- 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 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: pdfC. 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
2021
Articles
- 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
2020
Articles
- 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
2019
Articles
- 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 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: pdfP. 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- 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 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.8b11729R. 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/10.1063/1.5054943H. 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.201800891I.-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
2018
Articles
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
2017
Articles
- 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. - 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. - 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. - 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.
2016
Articles
- 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 - 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
2015
Articles
- 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 - 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 - 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 - 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 - 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
2014
Articles
- 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 - 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
2013
Articles
- 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 - 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. - 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
2012
Articles
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
2011
Articles
- 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
2010
Articles
- 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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