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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. Yanxon H, Zagaceta D, Tang B, Matteson D, Zhu Q* (2020)
    PyXtal FF: a Python Library for Automated Force Field Generation. [pdf]

  2. Li J-X, Liu J-X, Baronett S.A., Li, R-H, Wang L, Zhu Q and Chen X-Q (2020)
    Computation and data driven discovery of topological phononic materials [pdf]

  3. Yanxon H, Zagaceta D, Wood B, Zhu Q*(2019)
    On Transferability of Machine Learning Force Fields: A Case Study on Silicon [pdf]

  4. Fredericks S, Sayre D, Zhu Q*(2019)
    PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis [pdf]

Peer Reviewed Papers

  1. Zagaceta D, Yanxon H, Zhu Q*(2020)
    Spectral Neural Network Potentials for Binary Alloys.
    J. Appl. Phys., 128, 045113 [pdf] [arXiv]

  2. Zhu S-C, Yan X-Z, Liu J, Oganov A. R., Zhu Q*(2020)
    A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature.
    [html] [pdf]

  3. Qu J-Y, Zagaceta D, Zhang W-W, Zhu Q*(2020)
    High Dielectric Ternary Oxides from Crystal Structure Prediction and High-throughput Screening Sci. Data, 7, 81 [pdf]

  4. Zhu Q*, Frolov T, K. Choudhary (2019)
    Computational Discovery of Inorganic Electrides from an Automated Screening.
    Matter, 1, 1293-1303 [html] [preview] [pdf]

  5. Li Y-L, Stavrou E, Zhu Q, Clarke S. M., Li Y-G and Huang H-M (2019)
    Superconductivity in the van der Waals layered compound PS2.
    Phys. Rev. B, 99, 220503(R) [html] [pdf]

  6. Fang L, Chen C, Yang Y, Wu Y, Hu T, Zhao G, Zhu Q and Ren W (2019)
    First-principles studies of a two-dimensional electron gas at the interface of polar/polar LaAlO3/KNbO3 superlattices
    Phys. Chem. Chem. Phys., 21, 8046-8053 [html] [pdf]

  7. Zhu M-H, Weng X-J, Gao G-Y, Dong S, Lin L-F, Wang W-H, Zhu Q, Oganov A.R, Dong X, Tian Y-J, Zhou X-F and Wang H-T (2019)
    Magnetic borophenes from an evolutionary search
    Phys. Rev. B., 99, 205412 [html] [pdf]

  8. Oganov A. R., Pickard C. J., Zhu, Q and Needs R. J. (2019)
    Structure prediction drives materials discovery
    Nat. Rev. Mater., 4, 331-348 [html] [pdf]

  9. Zhu S-C, Wang L, Qu, J-Y, Wang, J-J, Frolov T, Chen X-Q and Zhu, Q*. (2019)
    Computational Design of Flexible Electrides with Non-trivial Band Topology
    Phys. Rev. Materials, 3, 024205 [html] [pdf]

  10. Yang J-X, Zhu, X-L, Hu, C-H, Qiu, M-D, Zhu, Q*, Ward, M. D and Kahr B (2019)
    Inverse Correlation between Lethality and Thermodynamic Stability of Contact Insecticide Polymorphs
    Cryst. Growth Des.,, 19, 183-1844 [html] [pdf]

  11. Wang J-J, Zhu, Q*, Wang Z-H, Hosono H. (2019)
    Ternary Inorganic Electrides with mixed bonding
    Phys. Rev. B, 99, 064104 [Preprint] [pdf] [html]

  12. Qu J-Y, Zhu S-C, Zhang W-W, and Zhu, Q*. (2019)
    Electrides with Dinitrogen Ligands
    ACS Appl. Mater. Interfaces, 11, pp 5256-5263 [html] [pdf]

  13. Zhu S-C, Liu J, Hu Q-Y, Mao W L, Meng Y, Zhang D-Z, Mao H-K, and Zhu, Q*. (2019)
    Structure-Controlled Oxygen Concentration in Fe2O3 and FeO2
    Inorg. Chem., 2019, 58 (9), pp 5476-5482 [html] [pdf] [cover]

  14. Zhu S-C, Yan X-Z, Fredericks S, Li, Y-L and Zhu, Q*. (2018)
    First-principles investigation of Sc-III/IV under high pressure.
    Phys. Rev. B, 98, 214116 [html] [pdf]

  15. Frolov T, Zhu Q, Oppelstrup T, Marian J, Rudd RE, (2018)
    Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects
    Acta Mater., 159, 123-134 [html] [pdf]

  16. Yu. X-H, Oganov, A. R., Zhu Q. Qi, F and Qian G-R. (2018)
    The stability and unexpected chemistry of oxide clusters.
    Physical Chemistry Chemical Physics, 20, 30437-30444 [html]

  17. Dong, H-F, Oganov, A. R., Brazhkin V., Wang, Q., Zhang. J., Esfahani M. D., Zhou. X-F, Wu. G. and Zhu, Q. (2018)
    Boron oxides under pressure: Prediction of the hardest oxides.
    Phys. Rev. B, 98, 174109 [html]

  18. Hao, C-M, Li Y-G , Zhu, Q*, Chen X-Y, Wang Z-X, Li, Y-L, (2018)
    Pressure-induced structural phase transition in Li4Ge
    CrystEngComm, 20, 5949-5954 [html]

  19. Tan M, Shtukenberg AG, Zhu SC, Xu WQ, Dooryhee E, Nichols SM, Ward WD, Kahr and Zhu, Q*, (2018)
    ROY revisited, again: the eighth solved structure
    Faraday Discussion, 211, 477-491 [html]

  20. Chido MT, Koronaios P, Saravanan K, Adams AP, Geib SJ, Zhu Q, Sunkara, HB, Velankar SS, Enick RM, Keith JA, and Star A, (2018)
    Oligomer Hydrate Crystallization Improves Carbon Nanotube Memory
    Chem. Mater., 30, 3813-3818 [html] [pdf]

  21. Wang P, Wang Y, Qu J, Zhu Q*, Yang W-G, Zhu J-L, Wang, L-P, Zhang W-W, He D-W, Zhao Y-S, (2018)
    Pressure-induced structural and electronic transitions, metallization, and enhanced visible-light responsiveness in layered rhenium disulphide
    Phys. Rev. B, 97, 235202 [html] [pdf]

  22. Frolov T, Setyawan W, Kurtz R, Marian J, Oganov AR, Rudd RE, Zhu Q*, (2018)
    Grain boundary phases in bcc metals.
    Nano Scale, 10, 8253-8268 [html] [pdf]

  23. He XL, Dong X, Wu QS, Zhao Z, Zhu Q, Oganov AR, Tian Y, Yu D, Zhou XF, Wang HT. (2018)
    Predicting the ground-state structure of sodium boride.
    Phys. Rev. B, 97, 100102(R) [html] [pdf]

  24. Zhu W, Zhu YB, Wang L, Zhu Q, Zhao W, Zhu C, Bai J, Yang J, Yuan, LF, Wu H, Zeng X ... (2018)
    Water Confined in Nanocapillaries: Two-Dimensional Bilayer Square-like Ice and Associated Solid-Liquid-Solid Transition.
    J. Phys. Chem. C, 122, 6704-6712 [html] [pdf]

  25. Zhu Q, Samanta A, Li, B-X, Rudd, R.E., Frolov, T. (2018)
    Predicting phase behavior of grain boundaries with evolutionary search and machine learning.
    Nature Communication, 9, 467 [html] [pdf]

  26. 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

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

  28. 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

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

  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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.

  36. 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

  37. 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

  38. 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

  39. 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

  40. Wang Z-H, Zhou X-F, Zhang X-M, Zhu Q, Dong H-F, Zhao M-W, OganovAR (2015).
    Phagraphene: a low-energy graphene allotrope composed of 5--6--7 carbon rings with distorted dirac cones
    Nano Letters., 15, 6182-6186 [html]

  41. 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.

  42. 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]

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

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

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

  46. 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

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

  48. 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

  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

  50. 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

  51. 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.

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

  53. 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

  54. 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

  55. 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

  56. 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

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

  58. 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

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

  60. 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

  61. 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

  62. 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

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

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

  65. 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

  66. 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.

  67. 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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