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书籍

  • Oganov A.R. Chemistry. AST Publishing House. Moscow. (popular science book, in Russian). ISBN 978-5-17-145181-3. (2022). (link)

  • Kuzmin M.I., Yarmolyuk V.V., Gladkochub D.P., Goryachev N.A., Derevyanko A.P., Didenko A.N., Donskaya T.V., Kravchinsky V.A., Oganov A.R., Pisarevsky S.A. Geological evolution of the Earth: from space dust to the home of mankind. Academic Publishing House “Geo”, Novosibirsk. (in Russian). ISSN 2686-9993. (2021). (link)

  • Oganov A.R., Saleh G., Kvashnin A.G. (Editors). Computational Materials Discovery. Royal Society of Chemistry. ISBN: 978-1-78262-961-0. (2018). (link)

  • Oganov A.R. (Editor). Modern Methods of Crystal Structure Prediction. Berlin: Wiley-VCH. ISBN: 978-3-527-40939-6. (2010). (link)



    • 出版物

    1. Fan T., Oganov A.R. (2024).
      Combining machine-learning models with first-principles high-throughput calculations to accelerate the search for promising thermoelectric materials. J. Mater. Chem. C, in press.
    2. Momenzadeh Abardeh Z., Bahrami F., Oganov A.R. (2024).
      Co-crystal Structure Prediction of N-Halide Phthalimides with 3,5-dimethylpyridine. Acta Cryst. B 80, 620-627. (pdf-file)
    3. Hunniset L.M.,…, Oganov A.R.,… (2024).
      The seventh blind test of crystal structure prediction: structure ranking methods. Acta Cryst. B 80, 548-574. (pdf-file)
    4. Hunniset L.M.,…, Oganov A.R.,… (2024).
      The seventh blind test of crystal structure prediction: structure generation methods. Acta Cryst. B 80, 517-547. (pdf-file)
    5. Kong J., Shi K., Oganov A.R., Zhang J., Su L., Dong X. (2024).
      Exotic compounds of monovalent calcium synthesized at high pressure. Matter Radiat. Extremes 9, 067803. (pdf-file)
    6. Fedyaeva M., Lepeshkin S.V., Chukanov N.V., Oganov A.R. (2024).
      Mutual transformations of polysulfide chromophore species in sodalite-group minerals: a DFT study of S6 decomposition. ChemPhysChem, art. e202400532. (pdf-file)
    7. Jalolov F.N., Podryabinkin E.V., Oganov A.R., Shapeev A.V., Kvashnin A.G. (2024).
      Mechanical properties of single and polycrystalline solids from machine learning. Adv. Theory and Simul. 7, 2301171. (pdf-file)
    8. Novoselov D.Yu., Korotin D.M., Shorikov A.O., Anisimov V.I., Oganov A.R. (2024).
      Electronic correlations and intrinsic magnetism of interstitial quasi-atomic states in Li8Au electride. Phys. Chem. Chem. Phys. 26, 17854-17859. (pdf-file)
    9. Zhou D., Semenok D., Galasso M., Alabarse F.G., Sannikov D., Troyan I.A., Nakamoto Y., Shimizu K., Oganov A.R. (2024).
      Raisins in a hydrogen pie: ultrastable cesium and rubidium polyhydrides. Adv. Energy Mater. 14, 2400077. (pdf-file)
    10. Anisimov V.I., Oganov A.R., Korotin D.M., Novoselov D.Y., Shorikov A.O., Belozerov A.S. (2024).
      First-principles definition of ionicity and covalency in molecules and solids. J. Chem. Phys. 160, 144113. (pdf-file)
    11. Rybkovskiy D.V., Lepeshkin S.V., Mikhailova A.A., Baturin V.S., Oganov A.R. (2024).
      Lithiation of phosphorus at the nanoscale: a computational study of LinPm clusters. Nanoscale 16, 1197-1205. (pdf-file)
    12. Banaru D.A., Aksenov S.M., Banaru A.M., Oganov A.R. (2024).
      Mutual correlations of complexity indices of the crystal structure for the series of mercury-containing minerals. Z. Krist. https://doi.org/10.1515/zkri-2024-0062. (pdf-file)
    13. Iosimovska A.V., Maltsev A.P., Chepkasov I.V., Oganov A.R. (2024).
      Thermodynamic stability and ionic conductivity in lithium-germanium binary system. Appl. Phys. Lett. 124, 163904. (pdf-file)
    14. Zeraati M., Oganov A.R., Fan T., Solodovnikov S.F. (2024).
      Searching for low thermal conductivity materials for thermal barrier coatings: A theoretical approach. Phys. Rev. Materials 8, 033601. (pdf-file)
    15. Chepkasov I.V., Kvashnin A.G., Radina A.D., Matsokin N.A., Jalolov F.N., Oganov A.R., Dashevsky Z. (2024).
      Origin of brittle behavior of doped PbTe-based thermoelectric materials. Appl. Phys. Lett. 124, 022104. (pdf-file)
    16. Maltsev A.P., Chepkasov I.V., Oganov A.R. (2024).
      New promising class of anode materials for Ca-ion battery: Polyaromatic hydrocarbons. Materials Today Energy 39, 101467. (pdf-file)
    17. Korotin D.M., Novoselov D.Y., Shorikov A.O., Anisimov V.I., Oganov A.R. (2023).
      Electronic correlations in the ultranarrow energy band compound Pb9Cu(PO4)6O: A DFT+DMFT study. Phys. Rev. B 108, L241111. (pdf-file)
    18. Shutov G.M., Semenok D.V., Kruglov I.A., Oganov A.R. (2024).
      Ternary superconducting hydrides in the La–Mg–H system. Materials Today Physics 40, 101300. (pdf-file)
    19. Hao C.-M., Li X., Oganov A.R., Hou J., Ding S., Ge Y., Wang L., Dong X., Wang H.-T., Yang G., Zhou X.-F., Tian Y. (2023).
      Superconductivity in compounds of sodium-intercalated graphite. Phys. Rev. B 108, 214507. (pdf-file)
    20. Novoselov D.Y., Mazannikova M.A., Korotin D.M., Shorikov A.O., Anisimov V.I., Oganov A.R. (2023).
      Exploring correlation effects and volume collapse during electride dimensionality change in Ca2N. Phys. Chem. Chem. Phys. 25, 30960-30965. (pdf-file)
    21. Mazannikova M.A., Korotin D.M., Anisimov V.I., Oganov A.R., Novoselov D.Y. (2023).
      Dimensionality-Driven Evolution of Electronic Structure and Transport Properties in Pressure-Induced Phases of Ca2N Electride. JETP Lett. (pdf-file)
    22. Kruglov I.A., Yanilkin A.V., Propad Yana, Mazitov A.B., Rachitskii P., Oganov A.R. (2023).
      Crystal structure prediction at finite temperatures. npj Comp. Mater. 9, 197. (pdf-file)
    23. Vaneeva E.E., Lepeshkin S.V., Oganov A.R. (2023).
      Prediction and Rationalization of Abundant C–N–H Molecules in Different Environments. J. Phys. Chem. Lett. 14, 8367–8375. (pdf-file)
    24. Maltsev A.P., Chepkasov I.V., Oganov A.R. (2023).
      Order–Disorder Phase Transition and Ionic Conductivity in a Li2B12H12 Solid Electrolyte. ACS Appl. Mater. Interfaces, 2023, 15, 42511-42519. (pdf-file)
    25. Mikhailova A.A., Lepeshkin S.V., Baturin V.S., Maltsev A.P., Uspenskii Y.A., Oganov A.R. (2023).
      Ultralow reaction barriers for CO oxidation in Cu–Au nanoclusters. Nanoscale, 2023, 15, 13699-13707. (pdf-file)
    26. Huang H.-M., Zhu Q., Blatov V.A., Oganov A.R., Wei H., Jiang P., Li Y.-L. (2023).
      Novel Topological Motifs and Superconductivity in Li-Cs System. Nano Lett. 23, 5012-5018. (pdf-file)
    27. Chen W., Huang X., Semenok D.V., Chen S., Zhang K., Oganov A.R., Cui T. (2023).
      Enhancement of the superconducting critical temperature realized in the La-Ce-H system at moderate pressures. Nature Comm., 14, 2660. (pdf-file)
    28. Maltsev A.P., Chepkasov I.V., Kvashnin A.G., Oganov A.R. (2023).
      Ionic conductivity of lithium phosphides. Crystals 13, 756. (pdf-file)
    29. Pozdnyakov S., Oganov A.R., Mazhnik E., Mazitov A., Kruglov I. (2023).
      Fast general two- and three-body interatomic potential. Phys. Rev. B 107, 125160. (pdf-file)
    30. Fedyaeva M., Lepeshkin S., Oganov A.R. (2023).
      Stability of sulfur molecules and insights into sulfur allotropy. Phys. Chem. Chem. Phys. 25, 9294-9299. (pdf-file)
    31. Anisimov V.I., Oganov A.R., Mazannikova M.A., Novoselov D.Y., Korotin Dm.M. (2023).
      Formal Valence, Charge Distribution and Chemical Bond in a Compound with a High Oxidation State: KMnO4. JETP Letters, 1-7. (pdf-file)
    32. Rachitskii P., Kruglov I., Finkelstein A.V., Oganov A. R. (2023).
      Protein structure prediction using the evolutionary algorithm USPEX. Proteins, 1-11. (pdf-file)
    33. Zhou D., Semenok D.V., Volkov M.A., Troyan I.A., Seregin A.Yu., Chepkasov I.V., Sannikov D.A., Lagoudakis P.G., Oganov A.R., German K.E. (2023).
      Synthesis of technetium hydride TcH1.3 at 27 GPa. Phys. Rev. B, 107, 064102. (pdf-file)
    34. Hou J., Dong X., Oganov A.R., Weng X.J., Hao C.M., Yang G., Wang H.T., Zhou X.F., Tian Y. (2022).
      Helium-bearing superconductor at high pressure. Phys. Rev. B, 106, L220501. (pdf-file)
    35. Rybkovskiy D.V., Lepeshkin S.V., Baturin V.S., Mikhailova A.A., Oganov A.R. (2023).
      Phosphorus nanoclusters and insight into the formation of phosphorus allotropes. Nanoscale, 2023, 15, 1338-1346. (pdf-file)
    36. Galasso M., Oganov A.R. (2023).
      Automag: an automatic workflow software for calculating the ground magnetic state of a given struture and estimating its critical temperature. Comp. Phys. Commun., 283, 108571. (pdf-file)
    37. Xie C.W., Tudi A., Oganov A.R. (2022).
      PNO: a promising deep-UV nonlinear optical material with the largest second harmonic generation effect. Chem. Commun. 58 (89), 12491-12494. (pdf-file)
    38. Marchenko E.A., Oganov A.R., Mazhnik E.A., Eremin N.N. (2022).
      Stable compounds in the CaO-Al2O3 system at high pressures. Phys. Chem. Miner. 49, art. 44. (pdf-file)
    39. Troyan I.A., Semenok D.V., Ivanova A.G., Kvashnin A.G., Zhou D., Sadakov A.V., Sobolevsky O.A., Pudalov V.M., Lyubutin I.S., Oganov A.R. (2022).
      High-temperature superconductivity in hydrides. Physics-Uspekhi, 192, 799–813. (pdf-file)
    40. Rahmanian Koshkaki S., Allahyari Z., Oganov A.R., Solozhenko V.L., Polovov I., Belozerov A., Katanin A., Anisimov V.I., Tikhonov E., Qian G.R., Maksimtsev K., Mukhamadeev A., Chukin A., Korolev A., Mushnikov N., Li H. (2022).
      Computational prediction of new magnetic materials. J. Chem. Phys., 157, 124704. (pdf-file)
    41. Rybin N., Chepkasov I., Novoselov D.Y., Anisimov V.I., Oganov A.R. (2022).
      Prediction of stable silver fluorides. J. Phys. Chem. C., 126, 15057–15063. (pdf-file)
    42. Momenzadeh-Abardeh Z., Salimi A., Oganov A.R. (2022).
      Crystal structure prediction of N-halide phthalimide compounds: halogen bonding synthons as a touchstone. CrystEngComm, 24, 6066-6075. (pdf-file)
    43. Semenok D.V., Troyan I.A., Sadakov A.V., Zhou D., Galasso M., Kvashnin A.G., Kruglov I.A., Bykov A.A., Terent’ev K.Y., Cherepanin A.V., Sobolevskiy O.A., Pervakov K.S., Seregin A.Yu., Helm T., Förster T., Grochowiak A.D., Tozer S.W., Nakamoto Y., Shimizu K., Pudalov V.M., Lyubutin I.S., Oganov A.R. (2022).
      Effect of magnetic impurities on superconductivity in LaH10. Adv. Mater., 34, 2204038.(pdf-file)
    44. Lepeshkin S.V., Naumova A.S., Baturin V.S., Oganov A.R. (2022).
      “Magic” molecules and a new look at chemical diversity of hydrocarbons. J. Phys. Chem. Lett. 13, 7600-7606.(pdf-file)
    45. Novoselov D.Y., Mazannikova M.A., Korotin D.M., Shorikov A.O., Korotin M.A., Anisimov V.I., Oganov A.R. (2022).
      Localization mechanism of interstitial electronic states in electride mayenite. J. Phys. Chem. Lett. 13, 7155-7160. (pdf-file)
    46. Semenok D.V., Chen W., Huang X., Zhou D., Kruglov I.A., Mazitov A.B., Galasso M., Tantardini C., Gonze X., Kvashnin A.G., Oganov A.R., Cui T. (2022).
      Sr-Doped Molecular Hydrogen: Synthesis and Properties of SrH22. Adv. Mater., 34, 2200924. (pdf-file)
    47. Wang Y., Bykov M., Chepkasov I., Samtsevitch A., Bykova E., Zhang X., Jiang S.-q., Greenberg E., Chariton S., Prakapenka V.B., Oganov A.R., Goncharov A.F. (2022).
      Stabilization of hexazine rings in potassium polynitride at high pressure. Nature Chemistry, 14, 794-800. (pdf-file)
    48. Dong X., Oganov A.R., Cui H., Zhou X.-F., Wang H.-T. (2022).
      Electronegativity and chemical hardness of the elements under pressure. Proc. Natl. Acad. Sci. 119, e2117416119. (pdf-file)
    49. Boeri L., Hennig R.G., Hirschfeld P.J., Profeta G., Sanna A., Zurek E., Pickett W.E., Amsler M., Dias R., Eremets M., Heil C., Hemley R.J., Liu H., Ma Y., Pierleoni C., Kolmogorov A., Rybin N., Novoselov D., Anisimov V.I., Oganov A.R., Pickard C.J., Bi T., Arita R., Errea I., Pellegrini C., Requist R., Gross E.K.U., Margine E.R., Xie S.R., Quan Y., Hire A., Fanfarillo L. Stewart G.R., Hamlin J.J., Stanev V., Gonnelli R.S., Piatti E., Romanin D., Daghero D., Valenti R. (2022).
      The 2021 room-temperature superconductivity roadmap. J. Phys.: Cond. Matt. 34, 183002 (pdf-file)
    50. Li H.F., Oganov A.R., Cui H., Zhou X.-F., Dong X., Wang H.-T. (2022).
      Ultrahigh-pressure magnesium hydrosilicates as reservoirs of water in early Earth. Phys. Rev. Lett. 128, 035703.(pdf-file)
    51. Dyachenko A.A., Lukoyanov A.V., Anisimov V.I., Oganov A.R. (2022).
      Electride properties of ternary silicide and germanide of La and Ce. Phys. Rev. B105, 085146. (pdf-file)
    52. Liu X., Niu H., Oganov A.R. (2021).
      COPEX: co-evolutionary crystal structure prediction algorithm for complex systems. npj Comp. Mater. 7, 199 (pdf-file)
    53. Popov Z.I., Tikhomirova K.A., Demin V.A., Chowdhury S., Oganov A.R., Kvashnin A.G., Kvashnin D.G. (2021).
      Novel two-dimensional boron oxynitride predicted using USPEX evolutionary algorithm. Phys. Chem. Chem. Phys. 23, 26178-26184 (pdf-file)
    54. Stavrou E., Maryewski A.A., Lobanov S.S., Oganov A.R., Konopkova Z., Prakapenka V.B., Goncharov A.F. (2021).
      Ethane and methane at high pressures: structure and stability. J. Chem. Phys. 155, 184503. (pdf-file)
    55. Zhang J., Li X., Dong X., Dong H., Oganov A.R., McMahon J.M. (2021).
      Theoretical study of the pressure-induced structure, phase transition, and mechanical and electronic properties in the V-N system. Phys. Rev. B104, 134111. (pdf-file)
    56. Semenok D.V., Troyan I.A., Ivanova A.G., Kvashnin A.G., Kruglov I.A., Hanfland M., Sadakov A.V., Sobolevskiy O.A., Pervakov K.S., Lyubutin I.S., Glazyrin K.V., Giordano N., Karimov D.N., Vasiliev A.L., Akashi R., Pudalov V.M., Oganov A.R. (2021)
      Superconductivity at 253 K in lanthanum–yttrium ternary hydrides. Materials Today 48, 18-28. (pdf-file)
    57. Mazitov A.B., Oganov A.R. (2021).
      Grain boundaries in minerals: atomic structure, phase transitions, and effect on strength of polycrystals. Zapiski RMO (Proc. Russ. Mineral. Soc.) 150, 92-102. (pdf-file)
    58. Samtsevich A.I., Oganov A.R. (2021).
      Mechanisms of phase transitions in Al2SiO5 phases. Zapiski RMO (Proc. Russ. Mineral. Soc.) 150, 79-91. (pdf-file)
    59. Fan T., Oganov A.R. (2021).
      Discovery of high performance thermoelectric chalcogenides through first-principles high-throughput screening. J. Mater. Chem. C9, 13226-13235. (pdf-file)
    60. Chen W., Semenok D.V., Huang X., Shu H., Li X., Duan D., Cui T., Oganov A.R. (2021).
      High-Temperature Superconducting Phases in Cerium Superhydride with a Tc up to 115 K below a Pressure of 1 Megabar. Phys. Rev. Lett. 127, 117001. (pdf-file).
    61. Novoselov D.Y., Korotin D.M., Shorikov A.O., Anisimov V.I., Oganov A.R. (2021).
      electrons in two-dimensional electride Ca2N. J. Phys. Chem. C125, 15724-15729. (pdf-file)
    62. Sandu M.P., Kovtunov M.A., Baturin V.S., Kurzina I., Oganov A.R. (2021).
      Influence of Pd:Bi ratio on Pd-Bi/Al2O3 catalysts: structure, surface and activity in glucose oxidation. Phys. Chem. Chem. Phys. 23, 14889-14897. (pdf-file)
    63. Rybin N., Novoselov D.Y., Korotin D.M, Anisimov V.I., Oganov A.R. (2021).
      Novel copper fluoride analogs of cuprates. Phys. Chem. Chem. Phys. 23, 15989-15993. (pdf-file)
    64. Yue C., Weng X.-J., Gao G., Oganov A.R., Dong X., Shao X., Wang X., Sun J., Xu B., Wang H.-T., Zhou X.-F., Tian Y. (2021).
      Formation of copper boride on Cu(111). Fundamental Research 1, 482-487. (pdf-file)
    65. Korotin D.M., Novoselov D.Y., Anisimov V.I., Oganov A.R. (2021).
      Mixed spin S=1 and S=1/2 layered lattice in Cu2F5.Phys. Rev. B104, 064410. (pdf-file)
    66. Tantardini C., Oganov A.R. (2021).
      Thermochemical electronegativities of the elements. Nature Communications 12, 2087 (pdf-file)
    67. Kun L., Wang J., Oganov A.R. (2021).
      High-pressure phase diagram of the Ti-O system. J. Phys. Chem. Lett. 12, 5486-5493. (pdf-file)
    68. Novoselov D.Y., Anisimov V.I., Oganov A.R. (2021).
      Strong electronic correlations in interstitial magnetic centers of zero-dimensional electride β-Yb5Sb3. Phys. Rev. B103, 235126 (pdf-file)
    69. Naumova A.S., Lepeshkin S.V., Bushlanov P.V., Oganov A.R. (2021).
      Unusual chemistry of the C-H-N-O system under pressure and implications for giant planets. J. Phys. Chem. A125, 3936-3942. (pdf-file)
    70. Fan T., Oganov A.R. (2021).
      AICON2: A program for calculating transport properties quickly and accurately. Computer Phys. Comm. 266, 108027(pdf-file)
    71. Li K., Wang J., Blatov V.A., Gong Y., Umezawa N., Tada T., Hosono H., Oganov A.R. (2021).
      Crystal and electronic structure engineering of tin monoxide by external pressure. J. Adv. Ceramics, 10, 565–577. (pdf-file)
    72. Li H., Min J., Yang Z., Wang Z., Pan S., Oganov A.R. (2021).
      Prediction of Novel van der Waals Boron Oxides with Superior Deep-Ultraviolet Nonlinear Optical Performance. Angew. Chem. Int. Ed. 2021, 60, 10791–10797. (pdf-file)
    73. Troyan I.A., Semenok D.V., Kvashnin A.G., Sadakov A.V., Sobolevskiy O.A., Pudalov V.M., Ivanova A.G., Prakapenka V.B., Greenberg E., Gavrilyuk A.G., Lyubutin I.S., Struzhkin V.V., Bergara A., Errea I., Bianco R., Calandra M., Mauri F., Monacelli L., Akashi R., Oganov A.R. (2021).
      Anomalous high-temperature superconductivity in YH6. Adv. Mater., 2006832 (pdf-file)
    74. Knyazev A., Savushkin I., Mirsaidov U., Lukoyanov A., Oganov A. (2021).
      Synthesis and structure of triple thorium phosphates with monazite structure. J. Radioanalyt. Nucl. Chem. 327, 1105–1112 (pdf-file)
    75. Hou J., Weng X.J., Oganov A.R., Shao X., Gao G., Dong X., Wang H.T., Zhou X.F., Tian Y. (2021).
      Helium-Induced Nitrogen Salt at High Pressure. Phys. Rev. B103, L060102. (pdf-file)
    76. Chen W., Semenok D.V., Kvashnin A.G., Huang X., Kruglov I.A., Galasso M., Song H., Duan D., Goncharov A.F., Prakapenka V.B., Oganov A.R., Cui T. (2020).
      Synthesis of Molecular Metallic Barium Superhydride: Pseudocubic BaH12. Nature Comm 12, 273. (pdf-file)
    77. Semenok D.V., Zhou D., Kvashnin A.G., Huang X., Galasso M., Kruglov I.A., Ivanova A.G., Gavriliuk A.G., Chen W., Tkachenko N.V., Boldyrev A.I., Troyan I., Oganov A.R., Cui T. (2021).
      Novel Strongly Correlated Europium Superhydrides. J. Phys. Chem. Lett. 12, 32-40. (pdf-file)
    78. Wang Y., Glazyrin K., Roizen V., Oganov A.R., Chernyshov I., Zhang X., Greenberg E., Prakapenka V.B., Yang X., Jiang S-q., Goncharov A.F. (2020).
      Novel Hydrogen Clathrate Hydrate. Phys. Rev. Lett. 125, 255702. (pdf-file)
    79. Allahyari Z., Oganov A.R. (2020).
      Nonempirical definition of Mendeleev numbers: organizing the chemical space. J. Phys. Chem. C124, 23867-23878. (pdf-file)
    80. Chen W.H., Semenok D.V., Troyan I.A., Ivanova A.G., Huang X.L., Oganov A.R., Cui T. (2020).
      Superconductivity and equation of state of lanthanum at megabar pressures. Phys. Rev. B, B102, 134510. (pdf-file)
    81. Zhu S.C., Yan X.Z., Oganov A.R., Zhu Q. (2020).
      A revisited mechanism of the graphite-to-diamond transition at high temperature. Matter 3, 864-878. (pdf-file)
    82. Ostanin I.A., Oganov A.R., Magnanimo V. (2020).
      Collapse modes in simple cubic and body-centered cubic arrangements of elastic beads. Phys. Rev. E 102, 032901. (pdf-file)
    83. Broadway D.A., Scholten S.C., Tan C., Dontschuk N., Lillie S.E., Johnson B.C., Zheng G., Wang Z., Oganov A.R., Tian S., Li C., Lei H., Wang L., Hollenberg L.C.L., Tetienne J.-P. (2020).
      Imaging domain reversal in an ultrathin van der Waals ferromagnet. Adv. Mater., 2003314. (pdf-file)
    84. Kvashnin A.G., Tantardini C., Zakaryan H.A., Kvashnina Yu.A., Oganov A.R. (2020).
      Computational search for new W-Mo-B compounds. Chem. Mater. 32, 16, 7028–7035. (pdf-file)
    85. Miao N., Wang J., Gong Y., Wu J., Niu H., Wang S., Li K., Oganov A.R., Tada T., Hosono H. (2020).
      Computational prediction of boron-based MAX phases and MXene derivatives. Chem. Mater. 2020, 32, 16, 6947-6957. (pdf-file)
    86. Novoselov D., Korotin D., Shorikov A.O., Oganov A.R., Anisimov V.I. (2020).
      Weak Coulomb correlations stabilize the electride high-pressure phase of elemental calcium. J. Phys.: Cond. Matt. 32(44). (pdf-file)
    87. Mazhnik E., Oganov A.R. (2020).
      Application of machine learning methods for predicting new superhard materials. J. Appl. Phys. 128, 075102. (pdf-file)
    88. Pakhnova M.S., Kruglov I., Yanilkin A., Oganov A.R. (2020).
      Search for stable cocrystals of energetic materials using the evolutionary algorithm USPEX. Phys. Chem. Chem. Phys. 22, 16822-16830. (pdf-file)
    89. Kvashnin A.G., Rybkovskiy D.V., Filonenko V.P., Bugakov V.I., Zibrov I.P., Brazhkin V.V., Oganov A.R., Osiptsov A.A., Zakirov A.Ya. (2020).
      WB5-x: synthesis, properties, and crystal structure – new insights into the long-debated compound. Adv. Science 7, 2000775. (pdf-file)
    90. Cherednichenko K.A., Mukhanov V.A., Wang Z., Oganov A.R., Kalinko A., Dovgaliuk I., Solozhenko V.L. (2020).
      Discovery of new boron-rich chalcogenides: orthorhombic B6X (X=S, Se). Sci. Rep. 10, 9277. (pdf-file)
    91. Tikhomirova K.A., Tantardini C., Sukhanova E.V., Popov Z.I., Evlashin S.A., Tarkhov M.A., Zhdanov V.L., Dudin A.A., Oganov A.R., Kvashnin D.G., Kvashnin A.G. (2020).
      Exotic two-dimensional structure: the first case of hexagonal NaCl. J. Phys. Chem. Lett. 11, 3821-3827. (pdf-file)
    92. Shorikov A.O., Skornyakov S.L., Anisimov V.I., Oganov A.R. (2020).
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      Superconductivity at 161 K in thorium hydride ThH10: synthesis and properties. Materials Today 33, 36-44. (pdf-file)
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      Iron Superhydrides FeH5 and FeH6: Stability, Electronic Properties, and Superconductivity.
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      From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene.
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      A stable compound of helium and sodium at high pressure.
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      Stability of numerous novel potassium chlorides at high pressure.
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    14. Niu H.Y., Oganov A.R., Chen X.Q., Li D.Z. (2015).
      Novel stable compounds in the Mg-Si-O system under exoplanet pressures.
      Sci. Rep. 5, 18347. (pdf-file)
    15. Rakitin M. S., A.R. Oganov, H. Niu, M. M. D. Esfahani, X.-F. Zhou, G.-R. Qian and V. L. Solozhenko (2015).
      A novel phase of beryllium fluoride at high pressure
      Phys. Chem. Chem. Phys., 17(39), 26283-26288 (pdf-file)
    16. Lobanov S.S., Zhu Q., Holtgrewe N., Prescher C., Prakapenka V.B., Oganov A.R., Goncharov A.F. (2015).
      Stable magnesium peroxide at high pressure.
      Sci. Rep. 5, 13582. (pdf-file)
    17. Chen P.C., Xu Y., Wang N., Oganov A.R., Duan W.H. (2015).
      Effects of ferroelectric polarization on surface phase diagram: evolutionary algorithm study of BaTiO3(001) surface.
      Phys. Rev. B 92, 085432. (pdf-file)
    18. Shen Y.Q., Oganov A.R., Qian G.R., Zhang J., Dong H.F., Zhu Q., Zhou Z.X. (2015).
      Novel lithium-nitrogen compounds at ambient and high pressures.
      Sci. Rep. 5, 14204. (pdf-file)
    19. Goncharov A.F., Holtgrewe N., Qian G.R., Hu C.H., Oganov A.R., Somayazulu M., Stavrou E., Pickard C.J., Berlie A., Yen F., Mahmood M., Lobanov S.S., Konopkova Z., Prakapenka V.B. (2015).
      Backbone NxH compounds at high pressures.
      J. Chem. Phys. 142, 214308. (pdf-file)
    20. Mannix A. J., Zhou X.-F., Kiraly B., Wood J. D., Alducin D., Myers B. D., Liu X., Fisher B. L., Santiago U., Guest J. R., Yacaman M. J., Ponce A., Oganov A. R., Hersam M. C. and Guisinger N. P. (2015).
      Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs.
      Science 350, 1513-1516. (pdf-file)
    21. Zhang J., Oganov A.R., Li X., Xue K.H., Wang Z.H., Dong H.F. (2015).
      Pressure-induced novel compounds in the Hf-O system from first-principles calculations.
      Phys. Rev. B 92, 184104. (pdf-file)
    22. Li D., Oganov A.R., Dong X., Zhou X.F., Zhu Q., Qian G.R., Dong H.F. (2015).
      Nitrogen oxides under pressure: stability, ionization, polymerization, and superconductivity.
      Sci. Rep. 5, 16311. (pdf-file)
    23. Xie C.W., Oganov A.R., Dong D., Liu N., Li D., Debela, T.T. (2015).
      Rational design of inorganic dielectric materials with expected permittivity.
      Sci. Rep. 5, 16769. (pdf-file)
    24. Yu S.Y., Jia X., Frapper G., Li D., Oganov A.R., Zeng Q.F., Zhang L.T. (2015).
      Pressure-driven formation and stabilization of superconductive chromium hydrides.
      Sci. Rep. 5, 17764. (pdf-file)
    25. Yu X., Oganov A.R., Popov I.A., Boldyrev A.I. (2015).
      d-AO spherical aromaticity in Ce6O8.
      J. Comput. Chem. 37, 103-109. (pdf-file)
    26. Wang Z.H., Zhou X.F., Zhang X., Zhu Q., Dong H.F., Zhao M., Oganov A.R. (2015).
      Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones.
      Nano Letters 15, 6182-6186. (pdf-file)
    27. Zhu Q., Oganov A.R., Lyakhov A.O., Yu X.X. (2015).
      Generalized evolutionary metadynamics for sampling the energy landscapes and its applications.
      Phys. Rev. B, 92, 024106. (pdf-file)
    28. Zhang, J., Oganov, A. R., Li, X., Dong, H., & Zeng, Q. (2015).
      Novel compounds in the Zr-O system, their crystal structures and mechanical properties.
      Phys. Chem. Chem. Phys., 17(26), 17301-17310. (pdf-file)
    29. Dong, H., Oganov, A. R., Zhu, Q., and Qian, G. R. (2015).
      The phase diagram and hardness of carbon nitrides.
      Sci. Rep. 5, 9870. (pdf-file)
    30. Liu, Y., Oganov, A. R., Wang, S., Zhu, Q., Dong, X., and Kresse, G. (2015).
      Prediction of new thermodynamically stable aluminum oxides.
      Sci. Rep. 5, 9518. (pdf-file)
    31. Stavrou, E., Chen, X.-J., Oganov, A. R., Wang, a. F., Yan, Y. J., Luo, X. G., … Goncharov, A. F. (2015).
      Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure.
      Sci. Rep. 5, 9868. (pdf-file)
    32. Yu, S., Zeng, Q., Oganov, A. R., Frapper, G., & Zhang, L. (2015).
      Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study.
      Phys. Chem. Chem. Phys., 17, 11763–11769. (pdf-file)
    33. Xu, C. S., Xu, B., Yang, Y. R., Dong, H. F., Oganov, A. R., Wang, S. Y., … Bellaiche, L. (2015).
      Prediction of a stable post-post-perovskite structure from first principles.
      Phys Rev B, 91, 020101. (pdf-file)
    34. Zeng, Z., Zeng, Q., Liu, N., Oganov, A. R., Zeng, Q., Cui, Y., and Mao, W. L. (2015).
      A novel phase of Li15Si4 synthesized under pressure.
      Adv. Energy Mater., 1500214. (pdf-file)
    35. Li Y.L., Wang S.N., Oganov A. R., Gou H., Smith J.S., Strobel T.A. (2015).
      Investigation of exotic stable calcium carbides using theory and experiment.
      Nature Communications 6, 6974. (pdf-file)
    36. Zeng Z.D., Zeng Q.F., Liu N., Oganov A.R., Zeng Q.S., Cui Y., Mao W.L. (2015).
      A new phase of Li15Si4 synthesized under pressure.
      Adv. Energy Mat. 5, 1500214. (pdf-file)
    37. Zhu, Q., Oganov, A. R., & Zeng, Q. F. (2015).
      Formation of stoichiometric CsFn compounds.
      Sci. Rep. 5 , 7875. (pdf-file)
    38. Qian, G. R., Lyakhov, A. O., Zhu, Q., Oganov, A. R., & Dong, X. (2014).
      Novel hydrogen hydrate structures under pressure.
      Sci. Rep. 4 , 5606. (pdf-file)
    39. Yu, S., Zeng, Q., Oganov, A. R., Hu, C., Frapper, G., and Zhang, L. (2014).
      Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system.
      AIP Adv. 4 , 107118. (pdf-file)
    40. Zhang, J., Zeng, Q., Oganov, A. R., Dong, D., and Liu, Y. (2014).
      High throughput exploration of ZrxSi1−xO2 dielectrics by evolutionary first-principles approaches.
      Phys. Lett. A 378 , 3549–3553. (pdf-file)
    41. Raza, Z., Errea, I., Oganov, A. R., and Saitta, a. M. (2014).
      Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations.
      Sci. Rep. 4 , 5889. (pdf-file)
    42. Wang Q.G., Oganov A.R., Zhu Q., Zhou X.F. (2014).
      Novel reconstructions of the (110) surface of rutile TiO2 predicted by an evolutionary method.
      Phys. Rev. Lett. 113, 266101. (pdf-file)
    43. Zhou, X.F., Oganov, A. R., Shao, X., Zhu, Q., and Wang, H.T. (2014).
      Unexpected reconstruction of the α-boron (111) surface.
      Phys. Rev. Lett. 113 , 176101. (pdf-file)
    44. Wang, Q., Oganov, A. R., Zhu, Q., & Zhou, X.-F. (2014).
      New reconstructions of the (110) surface of rutile TiO2 predicted by an evolutionary method.
      Phys. Rev. Lett. 113 , 266101. (pdf-file)
    45. Sharma, V., Wang, C., Lorenzini, R. G., Ma, R., Zhu, Q., Sinkovits, D. W., Pilania, G., Oganov, A. R., Kumar, S., Sotzing, G. A., Boggs S.A., Ramprasad R. (2014).
      Rational design of all organic polymer dielectrics.
      Nat. Commun. 5 , art. 4845. (pdf-file)
    46. Solozhenko, V. L., Kurakevych, O. O., Le Godec, Y., Kurnosov, A. V, and Oganov, A. R. (2014).
      Boron phosphide under pressure: In situ study by Raman scattering and X-ray diffraction.
      J. Appl. Phys. 116. (pdf-file)
    47. Wang, D.-H., Zhou, H.-Y., Hu, C.-H., Oganov, A. R., Zhong, Y., and Rao, G.-H. (2014).
      BaC: a thermodynamically stable layered superconductor.
      Phys. Chem. Chem. Phys. 16, 20780–20784. (pdf-file)
    48. Xie, C., Zeng, Q., Oganov, A. R., and Dong, D. (2014).
      Discovering low-permittivity materials: Evolutionary search for MgAl2O4 polymorphs.
      Appl. Phys. Lett. 105, 22907. (pdf-file)
    49. Zhu, Q., Feya, O. D., Boulfelfel, S. E., and Oganov, A. R. (2014).
      Metastable host-guest structure of carbon.
      J. Superhard Mater. 36, 246–256. (pdf-file)
    50. Strobel T.A., Kurakevych O.O., Kim D.Y., Godec Y.L., Crichton W., Guignard J., Guignot N., Cody G.D., and Oganov A.R. (2014)
      Synthesis of β-Mg2C3: A Monoclinic High-Pressure Polymorph of Magnesium Sesquicarbide,
      Inorg. Chem., 53, 7020−7027. (pdf-file)
    51. Zhu Q., Sharma V., Oganov A.R., and Ramprasad R. (2014).
      Predicting Polymeric Crystal Structures by Evolutionary Algorithms,
      The Journal of Chemical Physics,141, 154102. (pdf-file)
    52. Zhao Z., Wang S., Oganov A.R., Chen P., Liu Z., and Mao W.L. (2014).
      Tuning the crystal structure and electronic states of Ag2Se:
      Structural transitions and metallization under pressure,
      Phys Rev B,89,180102(R). (pdf-file)
    53. Baturin V.S., Lepeshkin S.V., Matsko N.L., Oganov A.R. and Uspenskii Yu. A. (2014).
      Prediction of the atomic structure and stability for the ensemble of silicon nanoclusters passivated by hydrogen,
      EPL,106,37002. (pdf-file)
    54. Niu H., Chen X., Ren W., Zhu Q., Oganov A.R., Li D., and Li Y. (2014).
      Variable-composition Structural Optimization and Experimental Verication of MnB3 and MnB4,
      Phys. Chem. Chem. Phys.,16, 15866-15873. (pdf-file)
    55. Xie C., Zeng Q., Dong D., Gao S, Cai Y., and Oganov A.R (2014).
      First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4,
      Phys. Lett. A. 378, pp. 1867–1870. (pdf-file)
    56. Oganov A.R., Lyakhov A.O., Zhu Q. (2014).
      Theory of Superhard Materials.
      Comprehensive Hard Materials 3, 59-79. (pdf-file)
    57. Zhu Q., Oganov A.R., Zhou X.F. (2014).
      Crystal structure prediction and its application in Earth and materials sciences.
      Topics in Current Chemistry. (Springer Verlag). (pdf-file)
    58. Finkelstein G.J., Dera P.K., Jahn S., Oganov A.R., Holl C.M., Meng Y., Duffy T.S. (2014).
      Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling.
      Am. Mineral.99, 35-43. (pdf-file)
    59. Xie Y., Li Q., Oganov A.R. and Wang H.(2014).
      Superconductivity of lithium-doped hydrogen under high pressure
      Acta Cryst.C70, 104-111. (pdf-file)
    60. Zeng Q.F., Oganov A.R., Lyakhov A.O., Xie C., Zhang X.D., Zhang J., Zhu Q., Wei B., Grigorenko I., Zhang L. and Cheng L.(2014).
      Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides
      Acta Cryst.C70, 76-84. (pdf-file)
    61. Zhou X.F., Dong X., Oganov A.R., Zhu Q., Tian Y. and Wang H.T. (2014).
      Semimetallic two-dimensional boron allotrope with massless Dirac fermions
      Phys. Rev. Lett.112, 085502. (pdf-file)
    62. Zeng Q., Peng J., Oganov A.R., Zhu Q., Xie C., Zhang X., Dong D., Zhang L., Cheng L. (2013).
      Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure
      Phys. Rev. B88, 214107. (pdf-file)
    63. Zhang W.W., Oganov A.R., Goncharov A.F., Zhu Q., Boulfelfel S.E., Lyakhov A.O., Stavrou E., Somayazulu M., Prakapenka V.B., Konopkova Z. (2013).
      Unexpected stoichiometries of stable sodium chlorides.
      Science 342, 1502-1505. (pdf-file)
    64. Qian G.R., Dong X., Zhou X.-F., Tian Y., Oganov A.R., Wang H.-T. (2013).
      Variable cell nudged elastic band method for studying solid-solid structural phase transitions.
      Comput. Phys. Comm. 184, 2111-2118. (pdf-file)
    65. Zhu Q., Li L., Oganov A.R., Allen P.B. (2013).
      Evolutionary method for prediction of surface reconstructions with variable stoichiometry.
      Phys. Rev. B87, 195317. (pdf-file)
    66. Hu C.H., Oganov A.R., Zhu Q., Qian G.R., Frapper G., Lyakhov A.O., Zhou H.Y. (2013).
      Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH.
      Phys. Rev. Lett. 110, 165504. (pdf-file)
    67. Oganov A.R., Hemley R.J., Hazen R.M., Jones A.P. (2013).
      Structure, Bonding, and Mineralogy of Carbon at Extreme Conditions.
      Reviews in Mineralogy and Geochemistry 75, 47-77. (pdf-file)
    68. Hu M., Zhao Z.S., Tian F., Oganov A.R., Wang Q.Q., Xiong M., Fan Q.Z., Wen B., He J.L., Yu D.L., Wang H.-T., Xu B., Tian Y.J. (2013).
      Compressed carbon nanotubes: a family of new multifunctional carbon allotropes.
      Sci. Rep.3, 1331. (pdf-file)
    69. Lyakhov A.O., Oganov A.R., Stokes H.T., Zhu Q. (2013).
      New developments in evolutionary structure prediction algorithm USPEX.
      Comp. Phys. Comm. 184, 1172-1182 (pdf-file)
    70. Zhu Q., Jung D.Y., Oganov A.R., Gatti C., Glass C.W., Lyakhov A.O. (2013).
      Stability of xenon oxides at high pressures.
      Nature Chemistry 5 , 61-65. (pdf-file)
    71. Zhu Q., Oganov A.R., Lyakhov A.O. (2013).
      Novel stable compounds in the Mg-O system under high pressure.
      Phys. Chem. Chem. Phys. 15, 7696-7700. (pdf-file)
    72. Zhou X.-F., Oganov A.R., Qian G.R., Zhu Q. (2012).
      First-principles determination of the structure of magnesium borohydride.
      Phys. Rev. Lett. 109, 245503. (pdf-file)
    73. Boulfelfel S.E., Oganov A.R., Leoni S. (2012).
      Understanding the nature of "superhard graphite".
      Sci. Rep. 2, art. 471. (pdf-file)
    74. Bazhanova Z.G., Oganov A.R., Gianola O. (2012).
      Fe-C and Fe-H systems at pressures of the Earth's inner core.
      Physics-Uspekhi 55, 489-497. (pdf-file)
    75. Zhu Q., Zeng Q., Oganov A.R. (2012).
      Systematic search for low-enthalpy sp3 carbon allotropes using evolutionary metadynamics.
      Phys. Rev. B85, 201407 (Rapid Communications). (pdf-file)
    76. Zhu Q., Oganov A.R., Glass C.W., Stokes H.T. (2012).
      Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications
      Acta Cryst. B68, 215-226. (pdf-file)
    77. Zhu Q., Oganov A.R., Lyakhov A.O. (2012).
      Evolutionary metadynamics: a novel method to predict crystal structures.
      Cryst.Eng.Comm. 14, 3596-3601. (pdf-file)
    78. Zhong Y., Zhou H.Y., Hu C.-H., Wang D.-H., Oganov A.R. (2012).
      Theoretical study on high-pressure phases, electronic structure, and vibrational properties of NaNH2.
      J. Phys. Chem. C, 116, 8387-8393. (pdf-file)
    79. Shirako Y., Kojitani H., Oganov A.R., Fujino K., Miura H., Mori D., Inaguma Y., Yamaura K., Akaogi M. (2012).
      Crystal structure of CaRhO3 polymorph: High-pressure intermediate phase between perovskite and post-perovskite.
      Am. Mineral. 97, 159-163. (pdf-file)
    80. Zhou X.-F., Dong X., Zhao Z., Oganov A.R., Tian Y., Wang H.-T. (2012).
      High -pressure phases of NaAlH4 from first principles.
      Appl. Phys. Lett. 100, 061905 (pdf-file)
    81. Oganov A.R., Solozhenko V.L., Gatti C., Kurakevych O.O., Le Godec Y. (2011).
      The high-pressure phase of boron, gamma-B28: disputes and conclusions of 5 years after discovery.
      J. Superhard Materials 33, 363-379 (pdf-file)
    82. Oganov A.R., Lyakhov A.O., Valle M. (2011).
      How evolutionary crystal structure prediction works - and why.
      Acc. Chem. Res. 44, 227-237 (pdf-file)
    83. Lyakhov A.O., Oganov A.R. (2011).
      Evolutionary search for superhard materials applied to forms of carbon and TiO2.
      Phys. Rev. B84, 092103 (pdf-file)
    84. Zhou X.-F., Oganov A.R., Dong X., Zhang L., Tian Y., Wang H.-T. (2011).
      Superconducting high pressure phase of platinum hydride.
      Phys. Rev. B84, 054543 (pdf-file)
    85. Zhu Q., Oganov A.R., Salvado M., Pertierra P., Lyakhov A.O. (2011).
      Denser than diamond: ab initio search for superdense carbon allotropes.
      Phys. Rev. B83, 193410 (pdf-file)
    86. Wen X.D., Hand L., Labet V., Yang T., Hoffmann R., Ashcroft N.W., Oganov A.R., Lyakhov A.O. (2011).
      Graphane sheets and crystals under pressure.
      Proc. Natl. Acad. Sci. 108, 6833-6837 (Supporting Online Materials). (pdf-file)
    87. Oganov A.R. (2011).
      Boron under pressure: phase diagram and novel high-pressure phase.
      In: Boron rich solids (eds. N. Orlovskaya and M. Lugovy), pp. 207-225. Springer, Berlin (pdf-file)
    88. Gao G., Oganov A.R., Wang H., Li P., Ma Y., Cui T., Zou G. (2010).
      Dissociation of methane under high pressure.
      J. Chem. Phys. 133, 144508 (pdf-file)
    89. Valle M., Oganov A.R. (2010).
      Crystal fingerprints space. A novel paradigm to study crystal structures sets.
      Acta Cryst. A66, 507-517 (pdf-file)
    90. Oganov A.R., Schön J.C., Jansen M., Woodley S.M., Tipton W.W., Hennig R.G. (2010).
      First blind test of inorganic crystal structure prediction.
      In: Modern Methods of Crystal Structure Prediction (ed. A.R. Oganov), pp. 223-231. Berlin: Wiley-VCH (link). (pdf-file)
    91. Lyakhov A.O., Oganov A.R., Valle M. (2010).
      Crystal structure prediction using evolutionary approach.
      In: Modern methods of crystal structure prediction (ed. A.R. Oganov), pp. 147-180. Berlin: Wiley-VCH (link). (pdf-file)
    92. Oganov A.R. (2010).
      Crystal structure prediction, a formidable problem.
      In: Modern Methods of Crystal Structure Prediction (ed. A.R. Oganov), pp. xi-xxi. Berlin: Wiley-VCH (link). (pdf-file)
    93. Oganov A.R., Ma Y., Lyakhov A.O., Valle M., Gatti C. (2010).
      Evolutionary crystal structure prediction and novel high-pressure phases.
      In: High-pressure crystallography (eds. E. Boldyreva, P. Dera), pp. 293-325. Springer, Berlin (pdf-file)
    94. Lyakhov A.O., Oganov A.R., Valle M. (2010).
      How to predict very large and complex crystal structures.
      Comp. Phys. Comm. 181, 1623-1632 (pdf-file)
    95. Jung D.Y., Vinograd V.L., Fabrichnaya O.B., Oganov A.R., Schmidt M.W., Winkler B. (2010).
      Thermodynamics of mixing in MgSiO3-Al2O3 perovskite and ilmenite from ab initio calculations.
      Earth Planet. Sci. Lett. 295, 477-486 (pdf-file)
    96. Xie Y., Oganov A.R., Ma Y. (2010).
      Novel structures and high pressure superconductivity of CaLi2.
      Phys. Rev. Lett. 104, 177005 (Supplementary Material). (pdf-file)
    97. Oganov A.R., Lyakhov A.O. (2010).
      Towards the theory of hardness of materials.
      J. Superhard Mater. 32, 143-147 (pdf-file)
    98. Oganov A.R., Ma Y.M., Xu Y., Errea I., Bergara A., Lyakhov A.O. (2010).
      Exotic behavior and crystal structures of calcium under pressure.
      Proc. Natl. Acad. Sci.107, 7646-7651. (pdf-file)
    99. Oganov A.R., Ma Y., Lyakhov A.O., Valle M., Gatti C. (2010).
      Evolutionary crystal structure prediction as a method for the discovery of minerals and materials.
      Rev. Mineral. Geochem. 71, 271-298 (pdf-file)
    100. Zhang F., Oganov A.R. (2010).
      Iron silicides at pressures of the Earth's inner core.
      Geophys. Res. Lett. 37, art. L02305 (pdf-file)
    101. Gao G., Oganov A.R., Li Z., Li P., Wang H., Cui T., Ma Y., Bergara A., Lyakhov A.O., Iitaka T., Zou G. (2010).
      High-pressure crystal structures and superconductivity of Stannane (SH4)
      Proc. Natl. Acad. Sci. 107, 1317-1320 (pdf-file)
    102. Zurek E., Hoffmann R., Ashcroft N.W., Oganov A.R., Lyakhov A.O. (2009).
      A little bit of lithium does a lot for hydrogen.
      Proc. Natl. Acad. Sci. 106, 17640-17643. (pdf-file)
    103. Oganov A.R., Solozhenko V.L. (2009).
      Boron: a hunt for superhard polymorphs.
      J. Superhard Materials 31, 285-291. (pdf-file)
    104. Li Q., Ma Y., Oganov A.R., Wang H., Wang H., Xu Y., Cui T., Mao H.-K., Zou G. (2009).
      Superhard monoclinic polymorph of carbon.
      Phys. Rev. Lett. 102, 175506. (pdf-file)
    105. Hu C.H., Oganov A.R., Lyakhov A.O., Zhou H.Y., Hafner J. (2009).
      Insulating states of LiBeH3 under extreme compression.
      Phys. Rev. B79, 134116. (pdf-file)
    106. Wang H., Li Q., Li Y., Cui T., Oganov A.R., Ma Y. (2009).
      Ultra-incompressible phases of tungsten dinitride predicted from first principles.
      Phys. Rev. B79, 132109. (pdf-file)
    107. Schönborn S., Goedecker S., Roy S., Oganov A.R. (2009).
      The performance of minima hopping and evolutionary algorithms for cluster structure prediction.
      J. Chem. Phys. 130, 144108. (pdf-file)
    108. Xu Y., Tse J.S., Oganov A.R., Cui T., Wang H., Ma Y., Zou G. (2009).
      Superconducting high-pressure phase of cesium iodide.
      Phys. Rev. B79, 144110. (pdf-file)
    109. Li Q., Wang M., Oganov A.R., Cui T., Ma Y., Zou G. (2009).
      Rhombohedral superhard structure of BC2N.
      J. Appl. Phys. 105, 053514. (pdf-file)
    110. Oganov A.R., Valle M. (2009).
      How to quantify energy landscapes of solids.
      J. Chem. Phys. 130, 104504. (pdf-file)
    111. Ma Y., Eremets M.I., Oganov A.R., Xie Y., Trojan I., Medvedev S., Lyakhov A.O., Valle M., Prakapenka V. (2009).
      Transparent dense sodium.
      Nature 458, 182-185.
      (Supporting Online Material) (pdf-file)
    112. Martinez-Canales M., Oganov A.R., Ma Y., Yan Y., Lyakhov A., Bergara A. (2009).
      Novel Structures and Superconductivity of Silane under Pressure.
      Phys. Rev. Lett. 102, 087005. (pdf-file)
    113. Ma Y., Oganov A.R., Xie Y., Li Z., Kotakoski J. (2009).
      Novel high pressure structures of polymeric nitrogen.
      Phys. Rev. Lett. 102, 065501. (pdf-file)
    114. Ma Y., Wang Y., Oganov A.R. (2009).
      Absence of superconductivity in the novel high-pressure polymorph of MgB2.
      Phys. Rev. B79, 054101. (pdf-file)
    115. Oganov A.R., Chen J., Gatti C., Ma Y.-Z., Ma Y.-M., Glass C.W., Liu Z., Yu T., Kurakevych O.O., Solozhenko V.L. (2009).
      Ionic high-pressure form of elemental boron.
      Nature 457, 863-867. (Supporting Online Material) (pdf-file)
    116. Solozhenko V.L., Kurakevych O.O., Oganov A.R. (2008).
      On the hardness of a new boron phase, orthorhombic gamma-B28.
      J. Superhard Mater. 30, 428-429. (pdf-file)
    117. Errea I., Martinez-Canales M., Oganov A.R., Bergara A. (2008).
      Fermi surface nesting and phonon instabilities in simple cubic calcium.
      High Pressure Research 28, 443-448. (pdf-file)
    118. Hu C.H., Oganov A.R., Wang Y.M., Zhou H.Y., Lyakhov A., Hafner J. (2008).
      Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations.
      J. Chem. Phys. 129, art. 234105. (pdf-file)
    119. Valle M., Oganov A.R. (2008).
      Crystal structure classifier for an evolutionary algorithm structure predictor.
      IEEE Symposium on Visual Analytics Science and Technology (October 21 - 23, Columbus, Ohio, USA), pp. 11- 18 (pdf-file)
    120. Gao G., Oganov A.R., Bergara A., Martinez-Canalez M., Cui T., Iitaka T., Ma Y., Zou G. (2008).
      Superconducting high pressure phase of germane.
      Phys. Rev. Lett. 101, 107002 (pdf-file)
    121. Oganov A.R., Ono S., Ma Y., Glass C.W., Garcia A. (2008).
      Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in the Earth's lower mantle.
      Earth Planet. Sci. Lett. 273, 38-47 (pdf-file)
    122. Ma Y., Oganov A.R., Xie Y. (2008).
      High pressure structures of lithium, potassium, and rubidium predicted by ab initio evolutionary algorithm.
      Phys. Rev. B78, 014102 (pdf-file)
    123. Koci L., Ma Y., Oganov A.R., Souvatzis P., Ahuja R. (2008).
      Elasticity of the superconducting metals V, Nb, Ta, Mo, and W at high pressure.
      Phys. Rev. B77, art. 064101 (pdf-file)
    124. Ono S., Oganov A.R., Brodholt J.P., Vocadlo L., Wood I.G., Lyakhov A., Glass C.W., Côté A.S., Price G.D. (2008).
      High-pressure phase transformations of FeS: novel phases at conditions of planetary cores.
      Earth Planet. Sci. Lett. 272, 481-487 (pdf-file)
    125. Oganov A.R., Glass C.W. (2008).
      Evolutionary crystal structure prediction as a tool in materials design.
      J. Phys.: Cond. Mattter 20, art. 064210 (invited paper) (pdf-file)
    126. Oganov A.R. (2007).
      Thermodynamics, phase transitions, equations of state and elasticity of minerals at high pressures and temperatures.
      In: Treatise on Geophysics, vol. 2 (Mineral Physics, edited by G.D. Price), 121-152 (pdf-file)
    127. Oganov A.R., Ma Y., Glass C.W., Valle M. (2007).
      Evolutionary crystal structure prediction: overview of the USPEX method and some of its applications.
      Psi-k Newsletter, number 84, Highlight of the Month, 142-171 (pdf-file)
    128. Ma Y.-M., Oganov A.R., Glass C.W. (2007).
      Structure of the metallic zeta-phase of oxygen and isosymmetric nature of the epsilon-zeta phase transition: Ab initio simulations.
      Phys. Rev. B76, art. 064101 (pdf-file)
    129. Martonák R., Donadio D., Oganov A.R., Parrinello M. (2007).
      4- to 6- coordinated silica: transformation pathways from metadynamics.
      Phys. Rev. B76, art. 014120 (pdf-file)
    130. Martonak R., Oganov A.R., Glass C.W. (2007).
      Crystal structure prediction and simulations of structural transformations: metadynamics and evolutionary algorithms.
      Phase Transitions 80, 277-298 (pdf-file)
    131. Hassdenteufel K.H., Oganov A.R., Steurer W., Katrich S. (2007).
      Ab initio study of the W-phase of Al-Co-Ni, an approximant of the decagonal Al-Co-Ni quasicrystal.
      Phys. Rev. B75, art. 144115 (pdf-file)
    132. Xie Y., Tse J.S., Cui T., Oganov A.R., He Z., Ma Y., Zou G. (2007).
      Electronic and phonon instabilities in face-centered cubic alkali metals under pressure.
      Phys. Rev. B75, art. 064102 (pdf-file)
    133. Dorogokupets P.I., Oganov A.R. (2007).
      Ruby, metals, and MgO as alternative pressure scales: A semiempirical description of shock-wave, ultrasonic, x-ray, and thermochemical data at high temperatures and pressures.
      Phys. Rev. B75, art. 024115 (extensive PVT-tables for pressure calibration). (pdf-file)
    134. Glass C.W., Oganov A.R., Hansen N. (2006).
      USPEX – evolutionary crystal structure prediction.
      Comp. Phys. Comm. 175, 713-720 (pdf-file)
    135. Zhang F., Oganov A.R. (2006).
      Valence and spin states of iron impurities in mantle-forming silicates.
      Earth Planet. Sci. Lett. 249, 436-443 (pdf-file)
    136. Pushcharovsky D.Yu., Oganov A.R. (2006).
      Structural transformations of minerals in deep geospheres: a review.
      Crystallography Reports 51, 767-777. (there is also a Russian version). (pdf-file)
    137. Dorogokupets P.I., Oganov A.R. (2006).
      Equations of state of Al, Au, Cu, Pt, Ta and W and the revised ruby pressure scale.
      Doklady Earth Sciences 410, 1091-1095 (there is also a Russian version). (pdf-file)
    138. Oganov A.R., Glass C.W. (2006).
      Crystal structure prediction using ab initio evolutionary techniques: principles and applications.
      J. Chem. Phys. 124, art. 244704 (pdf-file)
    139. Martonák R., Donadio D., Oganov A.R., Parrinello M. (2006).
      Crystal structure transformations in SiO2 from classical and ab initio metadynamics.
      Nature Materials 5, 623-626 (pdf-file)
    140. Zhang F., Oganov A.R. (2006).
      Mechanisms of Al3+ incorporation in MgSiO3 post-perovskite at high pressures.
      Earth Planet. Sci. Lett. 248, 54-61 (pdf-file)
    141. Adams D.J., Oganov A.R. (2006).
      Ab initio molecular dynamics study of CaSiO3 perovskite at P-T conditions of Earth’s lower mantle.
      Phys. Rev. B73, art. 184106 (pdf-file)
    142. Ono S., Oganov A.R., Koyama T., Shimizu H. (2006).
      Stability and compressibility of high-pressure phase of Al2O3 up to 200 GPa: implications for electrical conductivity at the base of the lower mantle.
      Earth Planet. Sci. Lett. 246, 326-335 (pdf-file)
    143. Boldyreva E.V., Ahsbahs H., Chernyshev V.V., Ivashevskaya S.N., Oganov A.R. (2006).
      Effect of hydrostatic pressure on the crystal structure of sodium oxalate: X-ray diffraction study and ab initio simulations.
      Z. Krist. 221, 186-197 (pdf-file)
    144. Ghose S., Krisch M., Oganov A.R., Beraud A., Bossak A., Gulve R., Seelaboyina R., Yang H., Saxena S.K. (2006).
      Lattice dynamics of MgO at high pressure: theory and experiment.
      Phys. Rev. Lett. 96, 035507 (pdf-file)
    145. Oganov A.R., Glass C.W., Ono S. (2006).
      High-pressure phases of CaCO3: crystal structure prediction and experiment.
      Earth Planet. Sci. Lett. 241, 95-103 (pdf-file)
    146. Oganov A.R., Martonák R., Laio A., Raiteri P., Parrinello M. (2005).
      Anisotropy of Earth’s D” layer and stacking faults in the MgSiO3 post-perovskite phase.
      Nature 438, 1142-1144 (pdf-file)
    147. Oganov A.R., Ono S. (2005).
      The high pressure phase of alumina and implications for Earth’s D” layer.
      Proc. Natl. Acad. Sci. 102, 10828-10831 (pdf-file)
    148. Ono S. & Oganov A.R. (2005).
      In situ observations of phase transition between perovskite and CaIrO3-type phase in MgSiO3 and pyrolitic mantle composition.
      Earth and Planetary Science Letters 236, 914-932 (pdf-file)
    149. Adams D.J. & Oganov A.R. (2005).
      Theory of minerals at extreme conditions: predictability of structures and properties.
      EMU Notes in Mineralogy v.7 (“High-Pressure Behaviour of Minerals”, edited by R. Miletich), 117-138.
    150. Jung D.Y. & Oganov A.R. (2005).
      Basics of first-principles simulation of matter under extreme conditions.
      EMU Notes in Mineralogy v.7 (“High-Pressure Behaviour of Minerals”, edited by R. Miletich), 441-457.
    151. Jung D.Y. & Oganov A.R. (2005).
      Ab initio study of the high-pressure behaviour of CaSiO3 perovskite.
      Phys. Chem. Minerals 32, 146-153 (pdf-file)
    152. Oganov A.R., Price G.D., Scandolo S. (2005).
      Ab initio theory of planetary materials.
      Zeitschrift fuer Kristallographie 220, 531-548. (pdf-file)
    153. Oganov A.R. & Price G.D. (2005).
      Ab initio thermodynamics of MgSiO3 perovskite at high pressures and temperatures.
      J. Chem. Phys. 122, art. 124501 (pdf-file)
    154. Alfredsson M., Dobson D.P., Oganov A.R., Catlow C.R.A., Brodholt J.P., Parker S.C., Price G.D. (2005).
      Crystal morphology and surface structures of the orthorhombic MgSiO3 perovskite.
      Phys. Chem. Minerals 31, 671-682 (pdf-file)
    155. Oganov A.R., Gillan M.J., Price G.D. (2005).
      Structural stability of silica at high pressures and temperatures.
      Phys. Rev. B71, art. 064104 (pdf-file)
    156. Oganov A.R. (2004).
      Phase diagrams of minerals from first principles.
      Proceedings of the CECAM Workshop "First-Principles Simulations: Perspectives and Challenges in Mineral Sciences" (Berichte aus Arbeitskreisen der DGK, Nr. 14, German Crystallographic Society), pp. 53-62.
    157. Oganov A.R. & Ono S. (2004).
      Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D" layer.
      Nature 430, 445-448. (pdf-file)
    158. Oganov A.R. & Dorogokupets P.I. (2004).
      Intrinsic anharmonicity in thermodynamics and equations of state of solids.
      J. Phys.: Cond. Matter. 16, 1351-1360. (pdf-file)
    159. Dorogokupets P.I. & Oganov A.R. (2004).
      Intrinsic anharmonicity in equations of state of solids and minerals.
      Doklady Earth Sciences 395, 238-241. (pdf-file)
    160. Oganov A.R. (2004).
      Theory of Minerals at High and Ultrahigh Pressures: Structure, Properties, Dynamics, and Phase Transitions.
      In: High-Pressure Crystallography, NATO Science Series: II: Mathematics, Physics and Chemistry, vol. 140, p.199-215 (edited by A.Katrusiak, P.F.McMillan). Kluwer Academic Publishers, Dordrecht. (pdf-file)
    161. Senyshyn A., Oganov A.R., Vasylechko L., Ehrenberg H., Bismayer U., Berkowski M., Matkovskii A. (2004).
      Crystal structure and thermal expansion of the perovskite - type Nd0.75Sm0.25GaO3 - powder diffraction and lattice dynamical studies.
      J. Phys.: Cond. Matter. 16, 253-265. (pdf-file)
    162. Dorogokupets P.I. & Oganov A.R. (2003).
      Equations of state of Cu and Ag and the revised ruby pressure scale.
      Doklady Earth Sciences 391A, 854-857. (pdf-file)
    163. Oganov A.R. & Dorogokupets P.I. (2003).
      All-electron and pseudopotential study of MgO: Equation of state, anharmonicity, and stability.
      Phys. Rev. B67, art. 224110. (pdf-file)
    164. Oganov A.R., Gillan M.J., Price G.D. (2003).
      Ab initio lattice dynamics and structural stability of MgO.
      J. Chem. Phys. 118, 10174-10182. (pdf-file)
    165. Oganov A.R., Brodholt J.P., Price G.D. (2002).
      Ab initio theory of thermoelasticity and phase transitions in minerals.
      EMU Notes in Mineralogy v.4 ('Energy Modelling in Minerals', edited by C.M. Gramaccioli), pp.83-170. (pdf-file)
    166. Brodholt J.P., Oganov A.R., Price G.D. (2002).
      Computational mineral physics and physical properties of perovskite.
      Phil. Trans. Royal Soc. London A360, 2507-2520. (pdf-file)
    167. Oganov A.R., Price G.D., Brodholt J.P. (2001).
      Theoretical investigation of metastable Al2SiO5 polymorphs.
      Acta Crystallogr. A57, 548-557. (pdf)
      See also a highlight in: IUCr newsletter, v. 10, No. 1, p.7 (2002). (jpg-file)
    168. Oganov A.R., Brodholt J.P., Price G.D. (2001).
      The elastic constants of MgSiO3 perovskite at pressures and temperatures of the Earth's mantle.
      Nature 411, 934-937. (pdf-file)
    169. Oganov A.R., Brodholt J.P., Price G.D. (2001).
      Ab initio elasticity and thermal equation of state of MgSiO3 perovskite.
      Earth and Planetary Science Letters 184, 555-560. (pdf-file)
    170. Oganov A.R., Organova N.I., Urusov V.S. (2001).
      Nature of Al-Si anti-ordering in a two-phase feldspar from the Pektusan volcano.
      Geochem. Int. 39 , 1160-1171 (English translation: pdf);
      Geokhimiya, No. 12, 1265-1276 (original paper in Russian: pdf).
    171. Oganov A.R., Brodholt J.P., Price G.D. (2000).
      Comparative study of quasiharmonic lattice dynamics, molecular dynamics and Debye model in application to MgSiO3 perovskite.
      Phys. Earth Planet. Int. 122, 277-288. (pdf-file)
    172. Oganov A.R. & Brodholt J.P. (2000).
      High-pressure phases in the Al2SiO5 system and the problem of Al-phase in Earth's lower mantle: ab initio calculations.
      Phys. Chem. Minerals 27, 430-439. (pdf-file)
    173. Urusov V.S., Eremin N.N., Oganov A.R. (1999).
      Modeling of structures and properties of oxide crystals by minimization of the atomization energy.
      Crystallography Reports 44, 356-365.
    174. Urusov V.S., Oganov A.R., Eremin N.N. (1998).
      Computer simulation of structure, properties and stability of Al2SiO5 polymorphs. I.Ionic approximation.
      Geochem. Int. 36, 397-414. (pdf-file)
    175. Oganov A.R. (1996).
      A finding of rhombohedral pyrite crystals.
      Proc. Russian Miner. Soc., No.1, 65-69. (pdf-file)


    其他出版物

  • Glass C.W., Oganov A.R. (2007). Crystal structure prediction with evolutionary algorithms. IUCr Commission on Powder Diffraction Newsletter 35, 9-12 (June 2007)

  • Oganov A.R. (2007). High-pressure crystallography. Habilitation Dissertation, ETH Zurich (pdf-file)

  • Ghose S., Krisch M., Oganov A.R., Beraud A., Bossak A., Gulve R., Seelaboyina R., Yang H., Saxena S.K. (2005). Lattice dynamics of MgO at high pressure: theory and experiment. ESRF Highlights

  • Oganov A.R. (2002). Computer Simulation Studies of Minerals. PhD Thesis, University of London, 284 pp. (re-printed as a book by University College London) - (pdf-file) (Please note that page enumeration is slightly different from that in the content table, due to file format conversion)

  • Oganov A.R. (2002). Symmetry Survives Pressure. Highlight in: IUCr newsletter, v. 10, No. 1, p.7 (2002). (jpg)