Sergey V. Levchenko, Ph.D. - Publications

Skolkovo Institute of Science and Technology 
Computational Studies of Electronic Structure and Spectroscopy of Open-Shell and Electronically Excited Species

52 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Ghiringhelli LM, Baldauf C, Bereau T, Brockhauser S, Carbogno C, Chamanara J, Cozzini S, Curtarolo S, Draxl C, Dwaraknath S, Fekete Á, Kermode J, Koch CT, Kühbach M, Ladines AN, ... ... Levchenko SV, et al. Shared metadata for data-centric materials science. Scientific Data. 10: 626. PMID 37709811 DOI: 10.1038/s41597-023-02501-8  0.517
2022 Foppa L, Purcell TAR, Levchenko SV, Scheffler M, Ghringhelli LM. Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters. 129: 055301. PMID 35960572 DOI: 10.1103/PhysRevLett.129.055301  0.501
2022 Mazheika A, Wang YG, Valero R, Viñes F, Illas F, Ghiringhelli LM, Levchenko SV, Scheffler M. Artificial-intelligence-driven discovery of catalyst genes with application to CO activation on semiconductor oxides. Nature Communications. 13: 419. PMID 35058444 DOI: 10.1038/s41467-022-28042-z  0.514
2021 Debnath T, Sarker D, Huang H, Han ZK, Dey A, Polavarapu L, Levchenko SV, Feldmann J. Coherent vibrational dynamics reveals lattice anharmonicity in organic-inorganic halide perovskite nanocrystals. Nature Communications. 12: 2629. PMID 33976185 DOI: 10.1038/s41467-021-22934-2  0.771
2021 Han ZK, Sarker D, Ouyang R, Mazheika A, Gao Y, Levchenko SV. Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence. Nature Communications. 12: 1833. PMID 33758170 DOI: 10.1038/s41467-021-22048-9  0.757
2019 Bagus PS, Nelin CJ, Levchenko SV, Zhao X, Davis EM, Kuhlenbeck H, Freund HJ. Surface core level BE shifts for CaO(100): insights into physical origins. Physical Chemistry Chemical Physics : Pccp. PMID 31712786 DOI: 10.1039/C9Cp04847B  0.394
2019 Millet MM, Algara-Siller G, Wrabetz S, Mazheika A, Girgsdies F, Teschner D, Seitz F, Tarasov A, Levchenko SV, Schloegl R, Frei E. Ni single atom catalysts for CO2 activation. Journal of the American Chemical Society. PMID 30640467 DOI: 10.1021/Jacs.8B11729  0.319
2019 Zhang IY, Logsdail AJ, Ren X, Levchenko SV, Ghiringhelli L, Scheffler M. 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: 013025. DOI: 10.1088/1367-2630/Aaf751  0.637
2019 Schewski R, Lion K, Fiedler A, Wouters C, Popp A, Levchenko SV, Schulz T, Schmidbauer M, Bin Anooz S, Grüneberg R, Galazka Z, Wagner G, Irmscher K, Scheffler M, Draxl C, et al. Step-flow growth in homoepitaxy of β-Ga2O3 (100)—The influence of the miscut direction and faceting Apl Materials. 7: 022515. DOI: 10.1063/1.5054943  0.571
2019 Andersen M, Levchenko SV, Scheffler M, Reuter K. Beyond Scaling Relations for the Description of Catalytic Materials Acs Catalysis. 9: 2752-2759. DOI: 10.1021/Acscatal.8B04478  0.606
2019 Miyazaki R, Nakatani N, Levchenko SV, Yokoya T, Nakajima K, Hara K, Fukuoka A, Hasegawa J. DFT Mechanistic Study on the Complete Oxidation of Ethylene by the Silica-Supported Pt Catalyst: C═C Activation via the Ethylene Dioxide Intermediate Journal of Physical Chemistry C. DOI: 10.1021/Acs.Jpcc.9B00158  0.363
2019 Levchenko SV, Scheffler M. Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations Computer Physics Communications. 237: 42-46. DOI: 10.1016/J.Cpc.2018.11.004  0.594
2019 Wang H, Levchenko SV, Schultz T, Koch N, Scheffler M, Rossi M. Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111) Advanced Electronic Materials. 5: 1800891. DOI: 10.1002/Aelm.201800891  0.576
2018 Liu S, Baugh D, Motobayashi K, Zhao X, Levchenko SV, Gawinkowski S, Waluk J, Grill L, Persson M, Kumagai T. Anharmonicity in a double hydrogen transfer reaction studied in a single porphycene molecule on a Cu(110) surface. Physical Chemistry Chemical Physics : Pccp. PMID 29676424 DOI: 10.1039/C8Cp00178B  0.335
2018 Kokott S, Levchenko SV, Rinke P, Scheffler M. First-principles supercell calculations of small polarons with proper account for long-range polarization effects New Journal of Physics. 20: 033023. DOI: 10.1088/1367-2630/Aaaf44  0.64
2018 Saini S, Sarker D, Basera P, Levchenko SV, Ghiringhelli LM, Bhattacharya S. Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures The Journal of Physical Chemistry C. 122: 16788-16794. DOI: 10.1021/Acs.Jpcc.8B03787  0.374
2017 Bhattacharya S, Berger D, Reuter K, Ghiringhelli LM, Levchenko SV. Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.071601  0.354
2017 Ghiringhelli LM, Vybiral J, Ahmetcik E, Ouyang R, Levchenko SV, Draxl C, Scheffler M. Learning physical descriptors for materials science by compressed sensing New Journal of Physics. 19: 23017. DOI: 10.1088/1367-2630/Aa57Bf  0.559
2017 Simon U, Alarcón Villaseca S, Shang H, Levchenko SV, Arndt S, Epping JD, Görke O, Scheffler M, Schomäcker R, van Tol J, Ozarowski A, Dinse K. Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling Chemcatchem. 9: 3597-3610. DOI: 10.1002/Cctc.201700610  0.554
2016 Alarcón Villaseca S, Ormeci A, Levchenko SV, Schlögl R, Grin Y, Armbrüster M. CO Adsorption on GaPd - Unravelling the Chemical Bonding in Real Space. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27996197 DOI: 10.1002/Cphc.201601162  0.348
2016 Alarcón Villaseca S, Levchenko SV, Armbrüster M. CO adsorption on the GaPd(1[combining macron]1[combining macron]1[combining macron]) surface: a comparative DFT study using different functionals. Physical Chemistry Chemical Physics : Pccp. 18: 14390-400. PMID 27223480 DOI: 10.1039/C6Cp01820C  0.375
2016 Mazheika A, Levchenko SV. Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations Journal of Physical Chemistry C. 120: 26934-26944. DOI: 10.1021/Acs.Jpcc.6B09505  0.34
2015 Zhao X, Shao X, Fujimori Y, Bhattacharya S, Ghiringhelli LM, Freund HJ, Sterrer M, Nilius N, Levchenko SV. Formation of Water Chains on CaO(001): What Drives the 1D Growth? The Journal of Physical Chemistry Letters. 6: 1204-8. PMID 26262972 DOI: 10.1021/Acs.Jpclett.5B00223  0.335
2015 Ghiringhelli LM, Vybiral J, Levchenko SV, Draxl C, Scheffler M. Big data of materials science: critical role of the descriptor. Physical Review Letters. 114: 105503. PMID 25815947 DOI: 10.1103/Physrevlett.114.105503  0.562
2015 Richter NA, Stavale F, Levchenko SV, Nilius N, Freund HJ, Scheffler M. Defect complexes in Li-doped MgO Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.195305  0.575
2015 Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, ... ... Levchenko SV, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696  0.631
2015 Ghiringhelli LM, Levchenko SV. Strengthening gold-gold bonds by complexing gold clusters with noble gases Inorganic Chemistry Communications. 55: 153-156. DOI: 10.1016/J.Inoche.2015.03.010  0.372
2015 Levchenko SV, Ren X, Wieferink J, Johanni R, Rinke P, Blum V, Scheffler M. Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework Computer Physics Communications. 192: 60-69. DOI: 10.1016/J.Cpc.2015.02.021  0.619
2014 Bhattacharya S, Levchenko SV, Ghiringhelli LM, Scheffler M. Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms New Journal of Physics. 16. DOI: 10.1088/1367-2630/16/12/123016  0.628
2014 Kirsch H, Zhao X, Ren Z, Levchenko SV, Wolf M, Campen RK. Controlling CH2 dissociation on Ru(0001) through surface site blocking by adsorbed hydrogen Journal of Catalysis. 320: 89-96. DOI: 10.1016/J.Jcat.2014.09.023  0.32
2013 Bhattacharya S, Levchenko SV, Ghiringhelli LM, Scheffler M. Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx. Physical Review Letters. 111: 135501. PMID 24116790 DOI: 10.1103/Physrevlett.111.135501  0.589
2013 Richter NA, Sicolo S, Levchenko SV, Sauer J, Scheffler M. Concentration of vacancies at metal-oxide surfaces: case study of MgO(100). Physical Review Letters. 111: 045502. PMID 23931382 DOI: 10.1103/Physrevlett.111.045502  0.607
2013 Marom N, DiStasio RA, Atalla V, Levchenko S, Reilly AM, Chelikowsky JR, Leiserowitz L, Tkatchenko A. Many-body dispersion interactions in molecular crystal polymorphism. Angewandte Chemie (International Ed. in English). 52: 6629-32. PMID 23681762 DOI: 10.1002/Anie.201301938  0.409
2013 Bhattacharya S, Levchenko SV, Ghiringhelli LM, Scheffler M. Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of MgMO x Physical Review Letters. 111. DOI: 10.1103/PhysRevLett.111.135501  0.479
2012 Jiang L, Levchenko SV, Rappe AM. Rigorous definition of oxidation states of ions in solids. Physical Review Letters. 108: 166403. PMID 22680739 DOI: 10.1103/Physrevlett.108.166403  0.551
2012 Méndez Polanco MA, Grinberg I, Kolpak AM, Levchenko SV, Pynn C, Rappe AM. Stabilization of highly polarized PbTiO 3 nanoscale capacitors due to in-plane symmetry breaking at the interface Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.214107  0.71
2011 Arndt S, Laugel G, Levchenko S, 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: 424-514. DOI: 10.1080/01614940.2011.613330  0.563
2010 Myrach P, Nilius N, Levchenko SV, Gonchar A, Risse T, Dinse KP, Boatner LA, Frandsen W, Horn R, Freund HJ, Schlögl R, Scheffler M. Temperature-Dependent Morphology, Magnetic and Optical Properties of Li-Doped MgO Chemcatchem. 2: 854-862. DOI: 10.1002/Cctc.201000083  0.585
2009 Qi T, Levchenko SV, Bennett JW, Grinberg I, Rappe AM. New prospects for high performance SONAR, chemical sensor, and communication device materials Department of Defense Proceedings of the High Performance Computing Modernization Program - Users Group Conference, Hpcmp-Ugc 2009. 197-204. DOI: 10.1109/HPCMP-UGC.2009.34  0.696
2008 Levchenko SV, Rappe AM. Influence of ferroelectric polarization on the equilibrium stoichiometry of lithium niobate (0001) surfaces. Physical Review Letters. 100: 256101. PMID 18643676 DOI: 10.1103/Physrevlett.100.256101  0.527
2007 Lee MW, Levchenko SV, Rappe AM. Force calculation of polyatomic molecules in quantum Monte Carlo using Pulay's corrections Molecular Physics. 105: 2493-2497. DOI: 10.1080/00268970701537947  0.633
2007 Krylov AI, Slipchenko LV, Levchenko SV. Breaking the curse of the non-dynamical correlation problem: The spin - Flip method Acs Symposium Series. 958: 89-102.  0.63
2006 Levchenko SV, Reisler H, Krylov AI, Gessner O, Stolow A, Shi H, East AL. Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states. The Journal of Chemical Physics. 125: 084301. PMID 16965006 DOI: 10.1063/1.2222355  0.581
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  0.799
2006 Koziol L, Levchenko SV, Krylov AI. Beyond vinyl: electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicals. The Journal of Physical Chemistry. A. 110: 2746-58. PMID 16494386 DOI: 10.1021/Jp055375R  0.771
2006 Gessner O, Lee AM, Shaffer JP, Reisler H, Levchenko SV, Krylov AI, Underwood JG, Shi H, East AL, Wardlaw DM, Chrysostom ET, Hayden CC, Stolow A. Femtosecond multidimensional imaging of a molecular dissociation. Science (New York, N.Y.). 311: 219-22. PMID 16357226 DOI: 10.1126/Science.1120779  0.535
2005 Levchenko SV, Wang T, Krylov AI. Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions. The Journal of Chemical Physics. 122: 224106. PMID 15974650 DOI: 10.1063/1.1877072  0.556
2004 Levchenko SV, Krylov AI. Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene. The Journal of Chemical Physics. 120: 175-85. PMID 15267275 DOI: 10.1063/1.1630018  0.552
2003 Levchenko SV, Demyanenko AV, Dribinski VL, Potter AB, Reisler H, Krylov AI. Rydberg-valence interactions in CH2Cl→CH2+Cl photodissociation: Dependence of absorption probability on ground state vibrational excitation Journal of Chemical Physics. 118: 9233-9240. DOI: 10.1063/1.1568076  0.545
2002 Levchenko SV, Krylov AI. Electronic structure of halogen-substituted methyl radicals: Equilibrium geometries and vibrational spectra of CH2Cl and CH2F Journal of Physical Chemistry A. 106: 5169-5176. DOI: 10.1021/Jp020275W  0.534
2001 Levchenko SV, Krylov AI. Electronic structure of halogen-substituted methyl radicals: Excited states of CH2Cl and CH2F Journal of Chemical Physics. 115: 7485-7494. DOI: 10.1063/1.1400143  0.575
1998 Gordeev AV, Levchenko SV. Is the Abrikosov model applicable for describing electronic vortices in plasmas? Jetp Letters. 67: 482-488. DOI: 10.1134/1.567714  0.302
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