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Prediction of the densest carbon materials
(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)).


Prediction of the structure of graphane
(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 (pdf-file, Supporting Online Materials)).


High-pressure behavior of methane and its implications for the interiors of planet Neptune
(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)).


Study of exotic structures and superconductivity of calcium under pressure
(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, Supplementary Material)).


Prediction of stable metallic compounds LiH8, LiH6 and LiH2
(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, Supplementary Material))

Structure of superhard graphite:
(a - 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); b - 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)).

Theoretical/experimental discovery of a transparent high-pressure phase of sodium:
(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. (pdf-file, Supporting Online Material)).


Theoretical/experimental discovery of a new superhard and partially ionic phase of boron:
(a - 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. (pdf-file, Supporting Online Material); b - 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)).

Selected as one of major discoveries in "Cutting edge chemistry of 2009" (Chemistry World, published by the Royal Society of Chemistry, 18 December 2009)


Prediction of a superconducting state (with Tc=64 K) in germane, GeH4:
(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)).


Evolutionary methodology for crystal structure prediction:
(a - Oganov A.R., Glass C.W. (2006). Crystal structure prediction using ab initio evolutionary algorithms: principles and applications. J. Chem. Phys. 124, art. 244704 (pdf-file);
b - 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); c - 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)).


Discovery of the post-perovskite phase of MgSiO3:
(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))

Discovery of a new high-pressure phase of alumina, Al2O3:
(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))

Polytypes of MgSiO3 and implications for Earth's mantle
(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)).
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