Publications of Sergey V. Levchenko

Levchenko, S. V.; Ren, X.; Wieferink, J.; Rinke, P.; Blum, V.; Scheffler, M.; Johanni, R.: Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications 192, pp. 60 - 69 (2015)

Richter, N.; Stavale, F.; Levchenko, S. V.; Nilius, N.; Freund, H.-J.; Scheffler, M.: Defect complexes in Li-doped MgO. Physical Review B 91 (19), 195305 (2015)

Ghiringhelli, L. M.; Levchenko, S. V.: Strengthening gold-gold bonds by complexing gold clusters with noble gases. Inorganic Chemistry Communications 55, pp. 153 - 156 (2015)

Zhao, X.; Shao, X.; Fujimori, Y.; Bhattacharya, S.; Ghiringhelli, L. M.; Freund, H.-J.; Sterrer, M.; Nilius, N.; Levchenko, S. V.: Formation of Water Chains on CaO(001): What Drives the 1D Growth? The Journal of Physical Chemistry Letters 6 (7), pp. 1204 - 1208 (2015)

Ghiringhelli, L. M.; Vybiral, J.; Levchenko, S. V.; Draxl, C.; Scheffler, M.: Big Data of Materials science: Critical Role of the Descriptor. Physical Review Letters 114 (10), 105503 (2015)

Bhattacharya, S.; Levchenko, S. V.; Ghiringhelli, L. M.; Scheffler, M.: Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms. New Journal of Physics 16 (12), 123016 (2014)

Kirsch, H.; Zhao, X.; Ren, Z.; Levchenko, S. V.; Wolf, M.; Campen, R. K.: Controlling CH₂ dissociation on Ru(0001) through surface site blocking by adsorbed hydrogen. Journal of Catalysis 320, pp. 89 - 96 (2014)

Bhattacharya, S.; Levchenko, S. V.; Ghiringhelli, L. M.; Scheffler, M.: Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of Mg_MO_x. Physical Review Letters 111 (13), 135501 (2013)

Richter, N.; Sicolo, S.; Levchenko, S. V.; Sauer, J.; Scheffler, M.: Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO(100). Physical Review Letters 111 (4), 045502 (2013)

Marom, N.; DiStasio, R. A.; Atalla, V.; Levchenko, S. V.; Reilly, A.; Chelikowsky, J. R.; Leiserowitz, L.; Tkatchenko, A.: Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angewandte Chemie International Edition 52 (26), pp. 6629 - 6632 (2013)

Marom, N.; DiStasio, R. A.; Atalla, V.; Levchenko, S. V.; Reilly, A.; Chelikowsky, J. R.; Leiserowitz, L.; Tkatchenko, A.: Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angewandte Chemie 125 (26), pp. 6761 - 6764 (2013)

Paz Borbón, L. O.; Barcaro, G.; Fortunelli, A.; Levchenko, S. V.: AuN clusters (N = 1–6) supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies. Physical review / B 85 (15), 155409 (2012)

Paz-Borbón, L. O.; Barcaro, G.; Fortunelli, A.; Levchenko, S. V.: Au_N clusters (N=1-6) supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies. Physical Review B 85, 155409 (2012)

Arndt, S.; Laugel, G.; Levchenko, S. V.; Horn, R.; Baerns, M.; Scheffler, M.; Schlögl, R.; Schomäcker, R.: A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane. Catalysis Reviews: Science and Engineering 53 (4), pp. 424 - 514 (2011)

Myrach, P.; Nilius, N.; Levchenko, S. V.; Gonchar, A.; Risse, T.; Dinse, K.-P.; Boatner, L. A.; Frandsen, W.; Horn, R.; Freund, H.-J. et al.; Schlögl, R.; Scheffler, M.: Temperature-Dependent Morphology, Magnetic and Optical Properties of Li-Doped MgO. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 2 (7), pp. 854 - 862 (2010)

Levchenko, S. V.: Modelling Materials at Realistic Temperatures and Pressures. VI International Conference of Young Scientists 2021, Moscow, Russia (2021)

Levchenko, S. V.: Computational Design of Materials for Heterogeneous Catalysis. 20th Workshop on Crystal Structure Prediction With USPEX Code (20th Lyakhov school), Online Event (2021)

Levchenko, S. V.: Deriving Descriptors and Physical Understanding From Data in Catalysis Research. 2021 AIChE Annual Meeting, Online Event (2021)

Levchenko, S. V.: Single-Atom Alloy Catalysts Designed by First-Principles Calculations and Artificial Intelligence. CECAM/Psi-k Flagship Workshop, Materials Design for Energy Storage and Conversion: Theory and Experiment, Online Event (2021)

Levchenko, S. V.: Using the Data-Mining Approach Subgroup Discovery for Understanding Mechanisms of Catalytic Reactions. FHI Theory Department ML Journal Club, Online Event (2021)