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Books Chapters

  1. Zhu Q., Oganov A.R., Zeng Q.F., Zhou X.F. (2016).
    Structure prediction and its applications in computational materials design.
    Chem. Model. 12, 219-248 [pdf]

  2. Zhu Q, Oganov AR, Zhou XF (2014).
    Crystal structure prediction and its application in Earth and Materials Sciences.
    Topics in Current Chemistry 345 223-256 [pdf]

  3. Oganov AR, Lyakhov AO, Zhu Q (2014).
    Theory of Superhard Materials.
    Comprehensive Hard Materials 3, 59-79 [pdf]


  1. Zhu Q, Samanta A, Li, B-X, Rudd, R.E., Frolov, T. (2017)
    Predicting phase behavior of grain boundaries with evolutionary search and machine learning.

Peer Reviewed Papers

  1. Yang JX, Hu CT, Zhu XL, Zhu Q, et al (2017)
    DDT Polymorphism and the Lethality of Crystal Forms.
    Angew. Chem. Int. Ed., 56, 10165-10169 [pdf] See link

  2. Shtukenberg AG, Hu CT, Zhu Q*, et al (2017)
    The Third Ambient Aspirin Polymorph.
    Cryst. Growth Des., 17, 3562-3566 [pdf] See link

  3. Shtukenberg AG, Zhu Q*, et al (2017)
    Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.
    Chemical Science, 8 4926-4940[pdf] See link

  4. Esfahani MMD, Zhu Q, et al (2017)
    Novel magnesium borides and their superconductivity.
    Phys.Chem.Chem.Phys, 19 14486 [pdf]

  5. Dong X, Oganov AR, Goncharov AF., Stravrou E, Lobanov, S, Lobanov S, Saleh, G., Qian GR, Zhu Q, Gatti C, Deringer VL, Dronskowski R, Zhou XF, Prakapenka V, Konopkova Z, Popov, IA, Boldyrev AI, Wang HT (2017)
    Stable Compound of Helium and Sodium at High Pressure.
    Nature Chemistry, 9, 440-445 [pdf] See Phys.org Report

  6. Xu W, Zhu Q*, Hu CT (2017).
    Structure of Glycine Dihydrate: Its implications to Crystallization of Glycine from Solution and Modification of Glycine in Space.
    Angew. Chem. Int. Ed., 129, 2062-2066 [pdf] See APS highlights

  7. Reilly A.M., Cooper R.I., ..., Zhu, Q., Groom C.R. et al. (2016).
    Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods.
    Acta Cryst B, 72, 439-459

  8. Wang Q., Oganov A.R., Feya O.D., Zhu Q., Dongwei M. (2016).
    The unexpectedly rich reconstructions of rutile TiO2(011)-(2x1) surface and the driving forces behind their formation: an ab initio evolutionary study.
    Phys. Chem. Chem. Phys. 18, 19549

  9. 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.
    Sci. Rep. 6, 22873

  10. 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.
    Phys. Chem. Chem. Phys. 18, 1859-1863.

  11. 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.
    Sci. Rep. 6, 26265

  12. Zhu, Q., Shtukenberg, A. G., et al (2016).
    Resorcinol Crystallization from the Melt: A New Ambient Phase and New Riddles.
    J. Am. Chem. Soc., 138, 4881-4889 [pdf] See ESRF highlight

  13. Meng, X., Wang, L., Liu, D., Wen, X., Zhu, Q.*, Goddard III, W. A., An, Q. (2016).
    Discovery of Fe2P-type Ti (Zr/Hf) 2O6 Photocatalysts toward Water Splitting.
    Chem. Mater. , 28, 1335-1342

  14. 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

  15. 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.

  16. 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]

  17. Dong, H., Oganov, A. R., Zhu, Q., Qian, G-R. (2015).
    The phase diagram and hardness of carbon nitrides.
    Sci. Rep. , 5, 9870

  18. Liu, Y., Oganov, A. R., Wang, S., Zhu, Q., .et al (2015).
    Prediction of new thermodynamically stable aluminum oxides.
    Sci. Rep. , 5, 9518

  19. Zhu, Q.*, Oganov, A. R., & Zeng, Q. F. (2015).
    Formation of Stoichiometric CsFn Compounds.
    Sci. Rep. , 5, 7875 [pdf]

  20. Wang Q., Oganov, A. R., Zhu, Q.*, et al. (2014).
    New Reconstructions of the (110) Surface of Rutile TiO 2 Predicted by an Evolutionary Method.
    Phys. Rev. Lett. , 113, 266101

  21. Zhu, Q.*, Sharma, V., Oganov, A. R., Ramprasad, R. (2014)
    Predicting Polymeric Crystal Structures by Evolutionary Algorithms.
    J. Chem. Phys. 141, 154102

  22. Zhou, X.F., Oganov, A. R., Shao, X., Zhu, Q., and Wang, H.T. (2014).
    Unexpected Reconstruction of the a-Boron (111) Surface.
    Phys. Rev. Lett. 113 , 176101

  23. 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

  24. 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, 4845

  25. 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.

  26. Qian GR, Lyakhov AO, Zhu Q, Oganov AR, Dong X (2014)
    Novel Hydrogen Hydrate Structures under Pressure.
    Sci. Rep., 4, 5606

  27. Zhou XF, Dong X, Oganov AR, Zhu Q, Tian Y, Wang HT (2014)
    Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions.
    Phys. Rev. Lett., 112, 085502

  28. Zeng Q, Oganov AR, Lyakhov AO, Xie C, Zhang X, Zhang J, Zhu Q, Wei B, Zhang L, Cheng L (2013)
    Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides.
    Acta Cryst. 70, 76-84

  29. Zeng Q, Peng J, Oganov AR, Zhu Q, Xie C, Zhang X, Dong D, Zhang L, Cheng L (2013)
    Prediction of stable hafnium carbides: their stoichiometries, mechanical properties, and electronic structure.
    Phys. Rev. B, 88, 214107

  30. Zhang W, Oganov AR, Goncharov AF, Zhu Q, Boufelfel SE, Lyahkov AO, Somayazulu M and Prakapenka VB (2013)
    Unexpected Stable Stoichiometries of Sodium Chlorides.
    Science, 342, 1502-1505

  31. Zhu Q*, Li L, Oganov AR, Allen PB (2013)
    Evolutionary Method for Predicting Surface Reconstructions with Variable Stoichiometry.
    Phys. Rev. B, 87, 195317

  32. Hu CH, Oganov AR, Zhu Q, Qian G-R, Frapper G, Lyakhov AO, Zhou HY (2013)
    Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH.
    Phys. Rev. Lett., 110, 11550

  33. Lyahkov AO, Oganov AR, Stokes HT, Zhu Q (2013)
    New developments in evolutionary structure prediction algorithm USPEX.
    Comp. Phys. Comm., 184, 1172-1182

  34. Zhu Q*, Oganov AR, Lyahkov AO (2013)
    Novel Stable Compounds in the Mg-O System under High Pressure.
    Phys. Chem. Chem. Phys. 15, 7696-7700

  35. Zhu Q*, Jung DY, Oganov AR, Glass CW, Gatti C and Lyakhov AO (2013)
    Stability of xenon oxides at high pressures.
    Nature Chemistry 5, 61-65

  36. Boulfelfel SE, Zhu Q and Oganov AR (2012) Novel sp3-forms of carbon predicted by evolutionary metadynamics and analysis of their synthesizability using transition path sampling.
    J. Superhard Mater., 34, 350-359

  37. Zhou XF, Oganov AR, Qian GR and Zhu Q (2012)
    First-principles determination of the structure of magnesium borohydride.
    Phys. Rev. Lett. 109, 245503

  38. Zhu Q*, Zeng Q, Oganov AR.(2012).
    Systematic search for low-enthalpy sp(3) carbon allotropes using evolutionary metadynamics.
    Phys. Rev. B 85, 201407

  39. Zhu Q*, Oganov AR, Glass CW, Stokes H.(2012).
    Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications.
    Acta. Caryst. B68, 215-226

  40. Zhu Q*, Oganov A.R. and Lyakhov A.O. (2012)
    Evolutionary metadynamics: a novel method to predict crystal structures.
    Cryst. Eng. Comm. 14, 3596-3601.

  41. Zhu Q.*, Oganov A.R., Salvado M.A., Pertierra P., and Lyakhov A.O. (2011)
    Denser than diamond: Ab initio search for superdense carbon allotropes.
    Phys. Rev. B 83, 193410.

PhD Thesis

  1. Crystal structure prediction and its application in Earth and Materials Sciences (pdf) (html)
    Qiang Zhu, Stony Brook Univerisity, 2013 May

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