Cooperative Research Papers


[1] Liu, H., H. Mei, N. Miao, L. Pan, Z. Jin, G. Zhu, J. Gao, J. Wang and L. cheng. Synergistic photocatalytic NO removal of oxygen vacancies and metallic bismuth on Bi12TiO20 nanofibers under visible light irradiation. Chemical Engineering Journal 414: 128748(2021).


[1] Khaledialidusti, R., M. Khazaei, V. Wang, N. Miao, C. Si, J. Wang and J. Wang . Exploring structural, electronic, and mechanical properties of 2D hexagonal MBenes. Journal of Physics: Condensed Matter 33(15): 155503(2020).

[2] Liu, H., H. Mei, N. Miao, L. Pan, Z. Jin, G. Zhu, J. Gao, J. Wang and L. cheng. Synergistic photocatalytic NO removal of oxygen vacancies and metallic bismuth on Bi12TiO20 nanofibers under visible light irradiation. Chemical Engineering Journal 414: 128748(2020).

[3] Ma, Z., S. Wang, Q. Deng, Z. Hou, X. Zhou, X. Li, F. Cui, H. Si, T. Zhai and H. Xu. Epitaxial Growth of Rectangle Shape MoS2 with Highly Aligned Orientation on Twofold Symmetry a-Plane Sapphire. Small 16(16): 2000596(2020).

[4] Yuan, W., W. Shiyao, Y. Ma, Y. Qiu, Y. An and L. Cheng. Interfacial Engineering of Cobalt Nitrides and Mesoporous Nitrogen-Doped Carbon: Toward Efficient Overall Water-Splitting Activity with Enhanced Charge-Transfer Efficiency. ACS Energy Letters XXXX.

[1] Lepeshkin S.V., Baturin V.S., Uspenskii Yu.A., Oganov A.R. Method for simultaneous prediction of atomic structure of nanoclusters in a wide area of compositions. J. Phys. Chem. Lett. 10, 102-106,2019.

[2] Dong B.J., Wang Z.H., Hung N.T., Oganov A.R., Yang T., Saito R., Zhang Z.D. New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials. Phys. Rev. Materials 3, 013405,2019.
[3] Bushlanov P.V., Blatov V.A., Oganov A.R. Topology-based crystal structure generator. Comp. Phys. Comm. 236, 1-7,2019.

[1] Oganov A.R.  Crystal structure prediction: reflections on present status and challenges. Faraday Discussions 211, 643-660,2018.
[2] Kvashnin A.G., Semenok D.V., Kruglov I.A., Wrona I.A., Oganov A.R. High-temperature superconductivity in a Th-H system under pressure conditions. ACS Appl. Mater. Interf. 10, 43809-43816,2018.
[3] Yu X.H., Oganov A.R., Zhu Q., Qian G.R. The stability and unexpected chemistry of oxide clusters. Phys. Chem. Chem. Phys. 20, 30437-30444. (Corrigendum:  Phys. Chem. Chem. Phys. 21, 1623,2018.

[4] Dong H.F., Oganov A.R., Brazhkin V.V., Wang Q.G., Zhang J., Davari Esfahani M.M., Zhou X.-F., Wu F.G., Zhu Q.  Boron oxides under pressure: Prediction of the hardest oxides. Phys. Rev. B98, 174109,2018.
[5] Zhao C.M., Duan Y.F., Gao J., Liu W.J., Dong H.M., Dong H.F., Zhang D.K., Oganov A.R. Unexpected stable phases of tungsten borides. Phys. Chem. Chem. Phys. 20, 24665-24670,2018.
[6] Feya O.D., Wang Q.G., Lepeshkin S.V., Baturin V.S., Uspenskii Yu.A., Oganov A.R.  Tetrahedral honeycomb surface reconstructions of quartz, cristobalite and stishovite. Sci. Rep. 8, 11947,2018.
[7] Kvashnin A.G., Zakaryan H., Zhao C.M., Duan Y.F., Kvashnina Y.A., Xie C.W., Dong H.F., Oganov A.R.  New tungsten borides, their stability and outstanding mechanical properties. J. Phys. Chem. Lett. 9, 3470-3477,2018.
[8] Mazitov A., Oganov A.R., Yanilkin A.V.  Titanium-hydrogen interaction at megabar pressure. J. Appl. Phys. 123, 235901,2018.
[9] Semenok D.V., Kvashnin A.G., Kruglov I.A., Oganov A.R. Actinium hydrides AcH10, AcH12, AcH16 as high-temperature conventional superconductors. J. Phys. Chem. Lett. 9, 1920-1926,2018.
[10] He X.L., Dong X., Wu Q.S., Zhao Z.S., Zhu Q., Oganov A.R., Tian Y.J., Yu D.L., Zhou X.F., Wang H.T.  Predicting the ground-state structure of sodium boride. Phys. Rev. B97, 100102,2018. (Rapid Communications). 
[11] He X.L., Weng H.J., Zhang Y., Zhao Z.S., Wang Z.H., Xu B., Oganov A.R., Tian Y.J., Zhou X.F., Wang H.T. Two-dimensional boron on Pb (110) surface. FlatChem 7, 34-41,2018.
[12] 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., Ikuhara Y.  Atomic-scale observation and analysis of chemical ordering in M3B2 and M5B3 borides. Acta Materialia 149, 274-284,2018.
[13] Kvashnin A.G., Kruglov I.A., Semenok D.V., Oganov A.R.  Iron superhydrides FeH5 and FeH6: stability, electronic properties and superconductivity. J. Phys. Chem. C122, 4731-4736,2018.
[14] James A., Davari Esfahani M.M., Woerner W.R., Sinclair A., Ehm L., Oganov A.R., Parise J.B. Theoretical and experimental investigations into novel oxynitride discovery in the GaN-TiO2 system at high pressure. Crystals 8, 15,2018.
[15] Walsh D.W., Butler K.T., Skelton J.M., Xie C.W., Oganov A.R., Walsh A.  Computer-aided design of metal chalcogenide semiconductors: from chemical composition to crystal structure using data-mining and evolutionary global optimisation. Chem. Science 9, 1022-1030,2018.
[16] Nunez-Valdez M., Allahyari Z., Oganov A.R. Efficient technique for computational design of thermoelectric materials. Comp. Phys. Comm. 222, 152-157,2018. 
[17] Davies, D. W., Butler, K. T., Skelton, J. M., Xie, C., Oganov, A. R., & Walsh, A.  Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure. Chemical Science, 9(4), 1022-1030,2018.
[18] Kvashnin, A. G., Zakaryan, H. A., Zhao, C., Duan, Y., Kvashnina, Y. A., Xie, C., ... & Oganov, A. R. New tungsten borides, their stability and outstanding mechanical properties. The Journal of Physical Chemistry Letters, 9 (12), 3470–3477,2018.
[19] Núñez-Valdez, M., Allahyari, Z., Fan, T., & Oganov, A. R. (2018). Efficient technique for computational design of thermoelectric materials. Computer Physics Communications, 222, 152-157,2018.
[20] Yangfan Lu, Junjie Wang (共同一作,共同通讯), Jiang Li, Jiazhen Wu, Shu Kanno, Tomofumi Tada, and Hideo Hosono, Realization of Mott-insulating electrides in dimorphic Yb5Sb3, Physical Review B 98, 125128,2018.(物理2区,IF=3.813,引导性期刊)序号29
[21] T.-R., Blatov V. A., Zhang Y.-Q., Yang C.-H., Qian L.-L., Li B.-L., Wu B. An unusual (3,10)-coordinated 3D network coordination polymer as a potential luminescent sensor for detection of nitroaromatics and ferric ion. J. Lumin., 199, 126–132,2018.
[22] Zheng T.-R., Blatov V. A., Qian L.-L., Tang D.-Y., Zhang Y.-Q., Wang Z.-X., Li B.-L., Wu B. An unusual (4,6)-coordinated copper(II) coordination polymer: High efficient degradation of organic dyes under visible light irradiation and electrochemical properties. Polyhedron, 148, 81-87,2018.
[23] Zhang Y.-Q., Blatov V. A., Zheng T.-R., Yang C.-H., Qian L.-L., Li K., Li B.-L., Wu B. A luminescent zinc(II) coordination polymer with unusual (3,4,4)-coordinated self-catenated 3D network for selective detection of nitroaromatics and ferric and chromate ions: a versatile luminescent sensor. Dalton Trans., 47, 6189-6198,2018.
[24] Fedotov S.S., Kabanova N.A., Kabanov A.A., Blatov V.A., Khasanova N.R., Antipov E.V. Crystallochemical tools in the search for cathode materials of rechargeable Na-ion batteries and analysis of their transport properties. Solid State Ionics, 314, 129-140,2018.
[1] Khrapov N., Roizen V., Posypkin M., Samtsevich A., Oganov A.R.  Volunteer computing for computational materials design. Lobachevskii J. Mathem. 38, 926-930,2017.

[2] Zakaryan H.A., Kvashnin A.G., Oganov A.R.  Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2. Sci. Rep. 7, 10357,2017.
[3] Li B.X., Qian G.R., Oganov A.R., Boulfelfel S.E., Faller R. Mechanism of the fcc-hcp phase transformation in solid Ar. J. Chem. Phys. 146, 214502,2017.
[4] Esfahani Davari M.M., Niu H.Y., Zhang J., Oganov A.R. Decomposition of solid germane under high pressure and unexpected chemistry of germanium hydrides with superconductivity. Phys. Rev. B95, 134506,2017.
[5] Zhang J., Oganov A.R., Li X.F., Dong H.F., Davari Esfahani M.M. First-principles investigation of Zr-O compounds, their crystal structures and mechanical properties. J. Appl. Phys. 121, 155104,2017.
[6] Kvashnin A.G., Oganov A.R., Allahyari Z. Computational search for novel hard chromium-based materials. J. Phys. Chem. Lett. 8, 755-764,2017.
[7] Zhang J., Oganov A.R., Li X.F., Niu H.Y. Novel pressure-stabilized hafnium nitrides, and their properties. Phys. Rev. B95, 020103(R) ,2017.(Rapid Communications). 
[8] Dong X., Oganov A.R., Goncharov A.F., Stavrou E., Lobanov S., Saleh G., Qian G.R., Zhu Q., Gatti C., Deringer V., Dronskowski R., Zhou X.-F., Prakapenka V., Konopkova Z., Popov I., Boldyrev A.I., Wang H.T. A stable compound of helium and sodium at high pressure. Nature Chemistry 9, 440-445,2017.
[1]Stavrou E., Lobanov S.V., Dong H.F., Oganov A.R., Prakapenka V.B., Konopkova Z., Goncharov A.F. Synthesis of ultra-incompressible sp3-hybridized carbon nitride with 1:1 stoichiometry. Chem. Mater. 28, 6925-6033,2016.
[2] Lepeshkin S., Baturin V., Tikhonov E., Matsko N., Uspenskii Y., Naumova A., Feya O., Schoonen M.A., Oganov A.R.  Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface. Nanoscale 8, 1816-1820,2016.
[3] Saleh G., Oganov A.R.Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O phase diagram. Sci. Rep. 6, 32486,2016.
[4] 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.  Prediction of a new ground state of superhard compound B6O at ambient conditions. Sci. Rep. 6, 31288,2016.
[5] Matsko N.L., Tikhonov E.V., Baturin V.S., Lepeshkin S.V., Oganov A.R. The impact of electron correlations on the energetics and stability of silicon nanoclusters. J. Chem. Phys.145, 074313,2016.
[6] An Q., Reddy K.M., Dong H.F., Chen M.-W., Oganov A.R., Goddard, W.A. III.  Nanotwinned boron suboxide (B6O): new ground state of B6O. Nano Letters 16, 4236-4242,2016.
[7] Goncharov A.F., Lobanov S.S., Kruglov I.A., Zhao X.M., Chen X.J., Oganov A.R., Konopkova Z., Prakapenka V.B.  Hydrogen sulfide at high pressure: change in stoichiometry. Phys. Rev. B93, 174105,2016.
[8] Qian G.R., Niu H.Y., Hu C.H., Oganov A.R., Zeng Q.F., Zhou H.Y.Prediction of unique diversity of stable hydronitrogens, and implication for planetary and materials sciences. Sci. Rep. 6, 25947,2016.
[9] Zhang W.W., Oganov A.R., Zhu Q., Lobanov S., Stavrou E., Goncharov A.F. Stability of numerous novel potassium chlorides at high pressure. Sci. Rep. 6, 26265,2016.
[10] Wang Q.G., Oganov A.R., Zhu Q., Feya O.D., Ma D.W. Unexpectedly rich structures of rutile TiO2(011)-(2×1) and driving forces behind their formations: an ab initio evolutionary study. Phys. Chem. Chem. Phys. 18, 19549-19556,2016.
[11] Davari Esfahani M.M., Wang Z.H., Oganov A.R., Dong H.F., Zhu Q., Wang S.N., Rakitin M.S., Zhou X.F. Superconductivity of novel tin hydrides (SnnHm) under pressure. Sci. Rep. 6, 22873,2016.
[12] Wang Q.G., German K.E., Oganov A.R., Dong H.F., Feya O.D., Zubavichus Y.V., Murzin V.  Explaining stability of transition metal carbides – and why TcC does not exist. RSC Advances 6, 16197-16202,2016.
[13] Zhou X.F., Oganov A.R., Wang Z.H., Popov I.A., Boldyrev A.I., Wang H.T. Two-dimensional magnetic boron. Phys. Rev. B93, 085406,2016.
[14] Wang S.N., Oganov A.R., Qian G.R., Zhu Q., Dong H.F., Davari Esfahani M.M. Novel superhard B-C-O phases predicted from first principles. Phys. Chem. Chem. Phys. 18, 1859-1863,2016.
[15] Saleh G., Oganov A.R.  Alkali subhalides: High-pressure stability and interplay between metallic and ionic bonds. Phys. Chem. Chem. Phys. 18, 2840-2849,2016.
[16] Yu X.H., Oganov A.R., Popov I.A., Qian G.R., Boldyrev I.A. Antiferromagnetic stabilization in Ti8O12 cluster. Angew. Chem. Int. Ed. 55, 1699-1703,2016.
[1] Mannix A.J., Zhou X.F., Kiraly B., Wood J.D., Alducin D., Myers B., Liu X.L., Fisher B.L., Santiago U., Guest J.R., Yacaman M.J., Ponce-Pedraza A., Oganov A.R., Hersam M.C., Guisinger N.P.  Synthesis of borophene: An anisotropic, two-dimensional boron allotrope. Science 350, 1513-1516,2015.
[2]Zhang J., Oganov A.R., Li Z.F., Xue K.H., Wang Z.H., Dong H.F.Pressure-induced novel compounds in the Hf-O system from first-principles calculations. Phys. Rev. B92, 184104,2015.
[3] Lobanov S.S., Zhu Q., Holtgrewe N., Prescher C., Prakapenka V.B., Oganov A.R., Goncharov A.F.  Stable magnesium peroxide at high pressure. Sci. Rep. 5, 13582,2015.
[4] Shen Y.Q., Oganov A.R., Qian G.R., Zhang J., Dong H.F., Zhu Q., Zhou Z.X. Novel lithium-nitrogen compounds at ambient and high pressures. Sci. Rep. 5, 14204,2015.
[5]Rakitin M.S., Oganov A.R., Niu H.Y., Esfahani Davari M.M., Zhou X.F., Qian G.R., Solozhenko V.L.  A novel phase of beryllium fluoride at high pressure. Phys. Chem. Chem. Phys. 17, 26283-26288,2015.
[6]Wang Z.H., Zhou X.F., Zhang X.M., Zhu Q., Dong H.F., Zhao M.W., Oganov A.R.  Phagraphene: a low-energy graphene allotrope composed of 5-6-7 carbon rings with distorted Dirac cones. Nano Lett. 15, 6182-6186,2015.
[7] Yu X.H., Oganov A.R., Popov I.A., Boldyrev A.I.  Spherical aromaticity in Ce6O8. J. Comput. Chem. 37, 103-109,2015.
[8] Chen P.C., Wang N., Oganov A.R., Duan W.H.  Effects of ferroelectric polarization on surface phase diagram: evolutionary algorithm study of BaTiO3(001) surface. Phys. Rev. B92, 085432,2015.
[9] Stavrou E., Chen X.J., Oganov A.R., Wang A.F., Yan Y.J., Luo X.G., Chen X.H., Goncharov A.F.  Formation of As-As interlayer bonding in the collapsed tetragonal phase of NaFe2As2 under pressure. Sci. Rep. 5, 9868,2015.
[10] Zhang J., Oganov A.R., Li X.F., Zeng Q.F., Dong H.F.  Novel compounds in the Zr-O system, their crystal structures and mechanical properties. Phys. Chem. Chem. Phys. 17, 17301-17310,2015.
[11] Dong H.F., Oganov A.R., Zhu Q., Qian G.R. The phase diagram and hardness of carbon nitrides. Sci. Rep. 5, 9870,2015.
[12] Li Y.L., Wang S.N., Oganov A.R.., Gou H.Y., Smith J.S., Strobel T.A.  Diverse chemistry of stable calcium carbides. Nature Comm. 6, 6974,2015.
[13] Liu Y., Wang S.N., Oganov A.R., Zhu Q., Dong X., Kresse G.  Prediction of new thermodynamically stable aluminum oxides. Sci. Rep. 5, 9518,2015.
[14] Xu C.S., Xu B., Yang Y.R., Dong H.F., Oganov A.R., Wang S.Y., Duan W.H., Gu B.L., Bellaiche L.  Prediction of a stable post-post-perovskite structure from first principles. Phys. Rev. B91, 020101 (Rapid Communications),2015.
[15] Zhu Q., Oganov A.R., Zeng Q.F.  Formation of stoichiometric CsFn compounds. Sci.Rep. 5, 7875,2015.
[1]Wang Q.G., Oganov A.R., Zhu Q., Zhou X.F. Novel reconstructions of the (110) surface of rutile TiO2 predicted by an evolutionary method. Phys. Rev. Lett. 113, 266101,2014.
[2] Zhou X.F., Oganov A.R., Shao X., Zhu Q., Wang H.T. Unexpected reconstruction of the α-boron (111) surface. Phys. Rev. Lett. 113, 176101,2014.
[3] Zhu Q., Oganov A.R., Zhou X.F. Crystal structure prediction and its application in Earth and materials sciences. Topics in Current Chemistry 345, 223-256,2014.
[4] Zhu Q., Sharma V., Oganov A.R., Ramprasad R.Predicting polymeric crystal structures by evolutionary algorithms. J. Chem. Phys. 141, 154102,2014.
[5] Qian G.R., Lyakhov A.O., Zhu Q., Oganov A.R., Dong X. Novel hydrogen hydrate structures under pressure. Sci.Rep. 4, 5606,2014.
[6] Strobel T., Kurakevych O., Kim D.Y., Le Godec Y., Crichton W., Guignard G., Guignot N., Cody G., Oganov A.R.  Synthesis of β-Mg2C3: a monoclinic high-pressure polymorph of magnesium sesquicarbide. Inorg. Chem. 53, 7020-7027,2014.
[7] Zhu Q., Feya O.D., Boulfelfel S.E., Oganov A.R.  Metastable host-guest structure of carbon. J. Superhard Mater. 36, 246-256,2014.
[8] Niu H., Chen X.Q., Ren W., Zhu Q., Oganov A.R., Li D., Li Y. Variable-composition structure prediction and experimental verification of MnB3 and MnB4. Phys. Chem. Chem. Phys. 16, 15866-15873,2014.
[9] Zhao Z., Wang S., Oganov A.R., Chen P.C., Liu Z., Mao W.L.Tuning the crystal structure and electronic states of Ag2Se: structural transitions and metallization under pressure. Phys. Rev. B89, 180102,2014. 
[10] Baturin V.S., Lepeshkin S.V., Matsko N.L., Oganov A.R., Uspenskii Yu.A. Prediction of the atomic structure and stability for the ensemble of silicon nanoclusters passivated by hydrogen. Europhys. Lett. 106, 37002,2014. 
[11] Zhou X.F., Dong X., Oganov A.R., Zhu Q., Tian Y.J., Wang H.T.  Semimetallic two-dimensional boron allotrope with massless Dirac fermions. Phys. Rev. Lett. 112, 085502,2014.
[1]Zhang W.W., Oganov A.R., Goncharov A.F., Zhu Q., Boulfelfel S.E., Lyakhov A.O., Somayazulu M., Prakapenka V.B., Konopkova Z.Unexpected stoichiometries of stable sodium chlorides. Science 342, 1502-1505,2013.