Source: https://uspex-team.org/en/oganov/publications
Timestamp: 2019-04-21 22:13:52+00:00

Document:
Podryabinkin E.V., Tikhonov E.V., Shapeev A.V., Oganov A.R. (2019).
Lepeshkin S.V., Baturin V.S., Uspenskii Yu.A., Oganov A.R. (2019).
Dong B.J., Wang Z.H., Hung N.T., Oganov A.R., Yang T., Saito R., Zhang Z.D. (2019). New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials.
Kruglov I.A., Kvashnin A.G., Goncharov A.F., Oganov A.R., Lobanov S.S., Holtgrewe N., Jiang S., Prakapenka V.B., Greenberg E., Yanilkin A.V. (2018).
Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity.
Dong X., Oganov A.R., Brazhkin V.V., Wang Q, Zhang J, Davari M, Zhou X.-F., Wu F., and Zhu Q. (2018).
Boron oxides under pressure: Prediction of the hardest oxides.
Zhao C., Duan Y., Gao J., Liu W., Dong H., Dong H, Zhang D. and Oganov A.R. (2018).
Crystal structure prediction: reflections on present status and challenges.
Streltsov S.V., Roizen V.V., Ushakov A.V., Oganov A.R., Khomskii D.I. (2018).
Old puzzle of incommensurate crystal structure of calaverite AuTe2 and predicted stability of novel AuTe compound.
2D materials worth their salt.
Shorikov A.O., Roizen V.V., Oganov A.R., Anisimov V. I. (2018).
The role of temperature and Coulomb correlation in stabilization of CsCl-phase in FeS under pressure.
Yao X., Xie C., Dong X., Oganov A.R., Zeng Q. (2018).
Feya O.D., Wang Q, Lepeshkin S.V., Baturin S.V., Uspenskii Y.A. and Oganov A.R. (2018).
Tetrahedral honeycomb surface reconstructions of quartz, cristobalite and stishovite.
Mazitov A.B., Oganov A.R., V. Yanilkin A.V. (2018).
Titanium-hydrogen interaction at high pressure.
Kvashnin A.G., Zakaryan H.A., Zhao C., Duan Y., Kvashnina Y.A., Xie C., Dong H. and Oganov A.R. (2018).
New tungsten borides, their stability and outstanding mechanical properties.
Fan T., Xie C., Wang S., Oganov A.R., and Cheng L. (2018).
First-principles study of thermoelectric properties of Mg2Si–Mg2Pb semiconductor materials.
Frolov T., Setyawan W., Kurtz R., Marian J., Oganov A.R., Rudd R.E., Zhu Q. (2018).
Grain boundary phases in bcc metals.
Kvashnin A.G., Semenok D.V., Kruglov I.A., Wrona I.A., Oganov A.R. (2018).
Yu X.H., Oganov A.R., Zhu Q., Qian G.R. (2018).
Semenok D.V., Kvashnin A.G., Kruglov I.A., and Oganov A.R. (2018).
Actinium Hydrides AcH10, AcH12, and AcH16 as High-Temperature Conventional Superconductors.
Kvashnin A.G., Kruglov I.A., Semenok D.V., and Oganov A.R. (2018).
Iron Superhydrides FeH5 and FeH6: Stability, Electronic Properties, and Superconductivity.
Allahyari Z., Oganov A.R. (2018).
Oganov A.R., Kvashnin A.G., Saleh G. (2018).
Oganov A.R., Kruglov I.A., Zhang J., Davari Esfahani M. (2018).
Cherednichenko K.A., Kruglov I.A., Oganov A. R., Godec Y. L., Mezouar M., and Solozhenko V. L. (2018).
Boron monosulfide: Equation of state and pressure-induced phase transition.
Davies D.W., Butler K.T., Skelton J.M., Xie C.W., Oganov A.R., Walsh A. (2018).
Computer-aided design of metal chalcogenide semiconductors: from chemical composition to crystal structure using data-mining and evolutionary global optimisation.
Hu X.B., Niu H.Y., Ma X.L., Oganov A.R., Fisher C.A.J., Sheng N.C., Liu J.D., Jin T., Sun X.F., Liu J.F., Ikuhara Y. (2018).
Atomic-scale observation and analysis of chemical ordering in M3B2 and M5B3 borides.
He X.L., Dong X., Wu Q., Zhao Z, Zhu Q., Oganov A.R., Tian Y., Yu D., Zhou X.F., and Wang H.T. (2018).
Predicting the ground-state structure of sodium boride.
He X.L., Weng X.J., Zhang Y., Zhao Z., Wang Z., Xub B., Oganov A.R., Tian Y., Zhou X.F., Wang H.T. (2018).
Two-dimensional boron on Pb (110) surface.
Bazhanova Z.G., Roizen V.V., Oganov A.R. (2017).
High-pressure behavior of the Fe-S system and composition of the Earth's inner core.
Yu X.H., Oganov A.R., Wang Z.H., Saleh G., Baturin V.S., Sharma V., Zhu Q., Wang Q.G., Zhou X.F., Popov I.A., Boldyrev A.I. (2017).
Kruglov I., Akashi R., Yoshikawa S., Oganov A.R., Davari M. (2017).
Refined phase diagram of the H-S system with high-Tc superconductivity.
Kruglov I., Sergeev O., Yanilkin A., Oganov A.R. (2017).
Energy-free machine learning force field for aluminum.
Núñez-Valdez M., Allahyari Z., Fan T., Oganov A.R. (2018).
Efficient technique for computational design of thermoelectric materials.
Zakaryan H.A., Kvashnin A.G., Oganov A.R. (2017).
Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2.
Lobanov S.S., Dong X., Martirosyan N.S., Samtsevich A.I., Stevanovic V., Gavryushkin P.N., Litasov K.D., Greenberg E., Prakapenka V.B., Oganov A.R., Goncharov A.F. (2017).
Raman spectroscopy and x-ray diffraction of sp3 CaCO3 at lower mantle pressures.
Khrapov N., Roizen V., Posypkin M., Samtsevich A., Oganov A.R. (2017).
Volunteer computing for computational materials design.
Gou H., Zhu L., Huang H.-T., Biswas A., Keefer D.W., Chaloux B.L., Prescher C., Yang L., Kim D.Y., Ward M.D., Lerach J., Wang S., Oganov A.R., Epshteyn A., Badding J.V., Strobel T.A. (2017).
From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene.
Yu S., Huang B., Zeng Q.F., Oganov A.R., Zhang L., Frapper G. (2017).
Emergence of novel polynitrogen molecule-like species, covalent chains, and layers in magnesium−nitrogen MgxNy phases under high pressure.
Shtukenberg A.G., Zhu Q., Carter D.J., Vogt L., Hoja, J., Schneider, E., Song H.X., Pokroy B., Polishchuk I., Tkatchenko A., Oganov A.R., Rohl A.L., Tuckerman M.E., Kahr D. (2017).
Mechanism of the fcc-to-hcp phase transformation in solid Ar.
Davari Esfahani M. M., Zhu Q., Dong H., Oganov A.R., Wang S.N., Rakitin M.S., Zhou X.F. (2016).
Novel magnesium borides and their superconductivity.
Davari Esfahani M.M., Oganov A.R., Niu H.Y., Zhang J., (2017).
Superconductivity and unexpected chemistry of germanium hydrides under pressure.
Zeng Q.F., Yu S.Y., Li D., Oganov A.R. and Frapper G., (2017).
Emergence of novel hydrogen chlorides under high pressure.
Zhang J., Oganov A.R., Li X.F., Davari Esfahani M.M., Dong H.F. (2017).
First-principles investigation of Zr-O compounds, their crystal structures and mechanical properties.
Wang D.H., Zhou H.Y., Hu C.H., Zhong Y., Oganov A.R., Rao G.H. (2017).
Prediction of thermodynamically stable Li-B compounds at ambient pressure.
Yu S.Y., Zeng Q.F., Oganov A.R., Frapper G., Huang B., Niu H.Y., Zhang L.T. (2017).
First-principles study of Zr-N crystalline phases: phase stability, electronic and mechanical properties.
Kvashnin A.G., Oganov A.R., Allahyari Z. (2017).
Computational search for novel hard chromium-based materials.
Dong X., Oganov A.R. (2017). Electrides and their high-pressure chemistry.
Dong X., Oganov A. R., Goncharov A. F., Stavrou E., Lobanov S., Saleh G., Qian G.R., Zhu Q., Gatti C., Deringer V. L., Dronskowski R., Zhou X.-F., Prakapenka V. B., Konôpková Z., Popov I. A., Boldyrev A. I., Wang H.-T. (2017).
A stable compound of helium and sodium at high pressure.
Zhang J., Oganov A. R., Li X., Niu H. (2017).
Pressure-stabilized hafnium nitrides and their properties.
Stavrou E., Lobanov S.V., Dong H.F., Oganov A.R., Prakapenka V.B., Konopkova Z., Goncharov A.F. (2016).
Synthesis of ultra-incompressible sp3-hybridized carbon nitride with 1:1 stoichiometry.
Lepeshkin S., Baturin V., Tikhonov E., Matsko N., Uspenskii Y., Naumova A., Feya O., Schoonen M.A., Oganov A.R. (2016).
Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface.
Zhu J., Oganov A.R., Feng W.X., Yao Y.G., Zhang S.J., Yu X.H., Zhu J.L., Yu R.C., Jin C.Q., Dai X., Fang Z., Zhao Y.S. (2016).
Pressure-induced Ag2Te polymorphs in conjunction with topological non-trivial to metal transition.
Saleh G., Oganov A.R. (2016).
Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O phase diagram.
Dong H.F., Oganov A.R., Wang Q.G., Wang S.N., Wang Z.H., Zhang J., Davari Esfahani M.M., Zhou X.F., Wu F.G., Zhu Q. (2016).
Prediction of a new ground state of superhard compound B6O at ambient conditions.
Dolgirev P. E., Kruglov I. A., Oganov A. R. (2016).
Machine learning scheme for fast extraction of chemically interpretable interatomic potentials.
Matsko N. L., Tikhonov E. V., Baturin V. S., Lepeshkin S. V., Oganov A. R. (2016).
The impact of electron correlations on the energetics and stability of silicon nanoclusters.
An Q., Reddy K.M., Dong H.F., Chen M.-W., Oganov A.R., Goddard, W.A. III. (2016).
Nanotwinned Boron Suboxide (B6O): New Ground State of B6O.
Goncharov A.F., Lobanov S.S., Kruglov I.A., Zhao X.M., Chen X.J., Oganov A.R., Konopkova Z., Prakapenka V.B. (2016).
Hydrogen sulfide at high pressure: change in stoichiometry.
Qian G.R., Niu H.Y., Hu C.H., Oganov A.R., Zeng Q.F., Zhou H.Y. (2016).
Diverse chemistry of stable hydronitrogens, and implication for planetary and materials sciences.
Reilly A.M., Cooper R.I., ..., Oganov A.R., Groom C.R. et al. (2016).
Report on the sixth blind test of organic crystal-structure prediction methods.
Yu S.Y., Huang B., Jia X.J., Oganov A.R., Zeng Q.F., Zhang L.T., Frapper G. (2016).
Exploring the real ground-state structures of Molybdenum Dinitride.
Wang Q., Oganov A.R., Feya O.D., Zhu Q., Ma D.W. (2016).
The unexpectedly rich reconstructions of rutile TiO2(011)-(2x1) surface and the driving forces behind their formation: an ab initio evolutionary study.
Xie C.W., Oganov A.R., Dong D., Zeng Q.F. (2016).
Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study.
Zhu Q., Shtukenberg A., Carter D., Yu T.Q., Yang J.X., Chen M., Raiteri P., Oganov A.R., Pokroy B., Polishchuk I., Bygrave P., Day G., Rohl A., Tuckerman M., Kahr B. (2016).
Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”.
Woerner B.R., Qian G.R., Oganov A.R., Stephens P.W., Dharmagunawardhane H.A.N., Sinclair A., Parise J.B. (2016).
Combined theoretical and in situ scattering strategies for optimized discovery and recovery of high-pressure phases: A case study of the GaN-Nb2O5 system.
Davari Esfahani M.M., Wang Z.H., Oganov A.R., Dong H.F., Zhu Q., Wang S.N., Rakitin M.S., Zhou X.F. (2016).
Superconductivity of novel tin hydrides (SnnHm) under pressure.
Wang Q.G., German K.E., Oganov A.R., Dong H.F., Feya O.D., Zubavichus Y.V., Murzin V. (2016). Explaining stability of transition metal carbides – and why TcC does not exist.
Zhou X.F., Oganov A.R., Wang Z.H., Popov I.A., Boldyrev A.I., Wang H.T. (2016).
Wang S.N., Oganov A.R., Qian G.R., Zhu Q., Dong H.F., Davari Esfahani M.M. (2016).
Novel superhard B-C-O phases predicted from first principles.
Alkali subhalides: high pressure stability and interplay between metallic and ionic bonds.
Yu X.H., Oganov A.R., Popov I.A., Qian G.R., Boldyrev I.A. (2016).
Antiferromagnetic stabilization in Ti8O12 cluster.
Zhang W.W., Oganov A.R., Zhu Q., Lobanov S., Stavrou E., Goncharov A.F. (2016).
Stability of numerous novel potassium chlorides at high pressure.
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.
Rakitin M. S., A.R. Oganov, H. Niu, M. M. D. Esfahani, X.-F. Zhou, G.-R. Qian and V. L. Solozhenko (2015).
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.
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.
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.
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.
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.
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.
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.
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.
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.
Yu X., Oganov A.R., Popov I.A., Boldyrev A.I. (2015).
d-AO spherical aromaticity in Ce6O8.
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.
Zhu Q., Oganov A.R., Lyakhov A.O., Yu X.X. (2015).
Generalized evolutionary metadynamics for sampling the energy landscapes and its applications.
Li Y.L., Wang S.N., Oganov A. R., Gou H., Smith J.S., Strobel T.A. (2015).
Understanding the nature of "superhard graphite".
Fe-C and Fe-H systems at pressures of the Earth's inner core.
How evolutionary crystal structure prediction works - and why.
Denser than diamond: ab initio search for superdense carbon allotropes.
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).
Martinez-Canales M., Oganov A.R., Ma Y., Yan Y., Lyakhov A., Bergara A. (2009).
Novel Structures and Superconductivity of Silane under Pressure.
Elasticity of the superconducting metals V, Nb, Ta, Mo, and W at high pressure.
The elastic constants of MgSiO3 perovskite at pressures and temperatures of the Earth's mantle.
Geokhimiya, No. 12, 1265-1276 (original paper in Russian: pdf).
High-pressure phases in the Al2SiO5 system and the problem of Al-phase in Earth's lower mantle: ab initio calculations.

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