| Method for simultaneous prediction of atomic structure and stability of nanoclusters in a wide area of compositions SV Lepeshkin, VS Baturin, YA Uspenskii, AR Oganov The journal of physical chemistry letters 10 (1), 102-106, 2018 | 57 | 2018 |
| Hydrocarbons under pressure: phase diagrams and surprising new compounds in the C–H system AS Naumova, SV Lepeshkin, AR Oganov The Journal of Physical Chemistry C 123 (33), 20497-20501, 2019 | 32 | 2019 |
| Lattice dynamics and melting features of Li and Na SV Lepeshkin, MV Magnitskaya, EG Maksimov Jetp Letters 89, 586-591, 2009 | 28 | 2009 |
| Unusual chemistry of the C–H–N–O system under pressure and implications for giant planets AS Naumova, SV Lepeshkin, PV Bushlanov, AR Oganov The Journal of Physical Chemistry A 125 (18), 3936-3942, 2021 | 27 | 2021 |
| Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface S Lepeshkin, V Baturin, E Tikhonov, N Matsko, Y Uspenskii, A Naumova, ... Nanoscale 8 (44), 18616-18620, 2016 | 22 | 2016 |
| Prediction of the atomic structure and stability for the ensemble of silicon nanoclusters passivated by hydrogen VS Baturin, SV Lepeshkin, NL Matsko, AR Oganov, YA Uspenskii Europhys. Lett. 106, 37002, 2014 | 18 | 2014 |
| Tetrahedral honeycomb surface reconstructions of quartz, cristobalite and stishovite OD Feya, Q Wang, SV Lepeshkin, VS Baturin, YA Uspenskii, AR Oganov Scientific Reports 8 (1), 11947, 2018 | 15 | 2018 |
| Atomistic origins of charge traps in CdSe nanoclusters V Baturin, S Lepeshkin, N Bushlanova, Y Uspenskii Physical Chemistry Chemical Physics 22 (45), 26299-26305, 2020 | 14 | 2020 |
| Stability of sulfur molecules and insights into sulfur allotropy M Fedyaeva, S Lepeshkin, AR Oganov Physical Chemistry Chemical Physics 25 (13), 9294-9299, 2023 | 10 | 2023 |
| “Magic” Molecules and a New Look at Chemical Diversity of Hydrocarbons SV Lepeshkin, VS Baturin, AS Naumova, AR Oganov The Journal of Physical Chemistry Letters 13 (32), 7600-7606, 2022 | 10 | 2022 |
| The impact of electron correlations on the energetics and stability of silicon nanoclusters NL Matsko, EV Tikhonov, VS Baturin, SV Lepeshkin, AR Oganov The Journal of chemical physics 145 (7), 2016 | 10 | 2016 |
| Structural and electronic properties of small silicon clusters VS Baturin, SV Lepeshkin, MV Magnitskaya, NL Matsko, YA Uspenskii Journal of Physics: Conference Series 510 (1), 012032, 2014 | 9 | 2014 |
| The amorphous-crystalline transition in Si n H 2m nanoclusters N Bushlanova, V Baturin, S Lepeshkin, Y Uspenskii Nanoscale 13 (45), 19181-19189, 2021 | 8 | 2021 |
| Phosphorus nanoclusters and insight into the formation of phosphorus allotropes DV Rybkovskiy, SV Lepeshkin, VS Baturin, AA Mikhailova, AR Oganov Nanoscale 15 (3), 1338-1346, 2023 | 7 | 2023 |
| Ultralow reaction barriers for CO oxidation in Cu–Au nanoclusters AA Mikhailova, SV Lepeshkin, VS Baturin, AP Maltsev, YA Uspenskii, ... Nanoscale 15 (33), 13699-13707, 2023 | 7 | 2023 |
| Electron and phonon properties of noncentrosymmetric RhGe from ab initio calculations M Magnitskaya, N Chtchelkatchev, A Tsvyashchenko, D Salamatin, ... Journal of Magnetism and Magnetic Materials 470, 127-130, 2019 | 7 | 2019 |
| Melting and lattice dynamics of sodium at high pressures. Ab initio quantum molecular-dynamics analysis SV Lepeshkin, MV Magnitskaya, NL Matsko, EG Maksimov Journal of Experimental and Theoretical Physics 115, 105-111, 2012 | 7 | 2012 |
| Peculiarities of the correlation functions, X-ray and neutron scattering in BaTiO3 NL Matsko, EG Maksimov, SV Lepeshkin Journal of Experimental and Theoretical Physics 115, 309-320, 2012 | 6 | 2012 |
| Lithiation of phosphorus at the nanoscale: a computational study of Li n P m clusters DV Rybkovskiy, SV Lepeshkin, AA Mikhailova, VS Baturin, AR Oganov Nanoscale 16 (3), 1197-1205, 2024 | 3 | 2024 |
| Lattice dynamics and the phase diagram of sodium at high pressures and temperatures from ab initio calculations EG Maksimov, SV Lepeshkin, MV Magnitskaya Crystallography Reports 56, 676-679, 2011 | 3 | 2011 |
