1. Athiyarath V., Naranjo E., Dave D., Ridwan O, Arturo-Rodrigues D.A., Zhu Q., Moni M., Miron G., Banerjee D, Hassanali A, Neary M.C., Zhang S., UIijn R. V., Chen X. (2024). Peptide Crystal Hydrates with Context-Adaptive Topology

  2. Fahim Z, Santos-Florez P. A., Zhu Q (2024). Atomistic Modeling of Martensitic Phase Transition in Hexamethylbenzene

  3. Hou J, Zhu Q, Weng X-J, Shao X, Dong X, Wang H-T, Zhou X-F, Tian Y-J (2025). Prediction of Cyclic O6 Molecules Stabilized by Helium under Pressure Adv. Sci., 2415517

  4. Gao X-X, Zhang K, Zhu Q, Chen C-F, Liu C (2025). Setting material benchmarks at large-strain limits via ultimate strengths Acta Mater. 286, 120724

  5. Parrish K, Hu Q-Y, Zhu Q (2025). PyLRO: A Python Calculator for Analyzing Long-Range Structural Order J. Appl. Phys. 137, 025101

  6. Liu C, Mukta M, Kang B, Zhu Q (2025). Semiconducting Electrides Derived From Sodalite: A First-principles Study ACS Omega, 10, 1, 1635–1642 (Open Access: PDF)

  7. Zhu Q, Hattori S. (2025). Automated High-throughput Organic Crystal Structure Prediction via Population-based Sampling Digital Discovery, 4, 120-134 (Open Access: PDF)

  8. Levy D, Panigrahi S-S, Kaba S-O, Zhu Q, Galkin M, Miret S, Ravanbakhsh S. (2024) SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models AI for Accelerated Materials Design - NeurIPS 2024, (Open Access: PDF)

  9. Yao Y, Cappola J, Zhang Z-Y, Zhu Q, Cai W-J, Yu X-X, Li L (2024). Nanostructure and Dislocation Interactions in Refractory Complex Concentrated Alloy: From Chemical Short-Range Order to Nanoscale B2 Precipitates Acta Mater., 281, 120457

  10. Hattori, S, Zhu Q (2024). Revisiting Aspirin Polymorphic Stability Using a Machine Learning Potential ACS Omega, 9, 34, 36589-36599 (Open Access: PDF)

  11. AI-Handawi, M-B, Commnis P, Dalaq A. S., Santos-Florez P. A., … Zhu Q, Daqaq M, Li L, Naumov P (2024). Ferroelastic Ionic Organic Crystals that Self-Heal to 95% Nat. Commun., 15, 8095 (Open Access: PDF)

  12. Santos-Florez P. A., Hattori, S, Zhu Q (2023). Bending Deformation Driven by Molecular Rotation Phys. Rev. Research 5, 033185 (Open Access: PDF)

  13. Kang, B, Parrish, K, Zhu Q (2023). First-principles Investigation of Electrides Derived from Sodalites J. Phys. Chem. C, 127, 37, 18745–18754 (Open Access: PDF)

  14. Chen W, Li L, Zhu Q, Zhuang H-L (2023). Chemical short‐range order in complex concentrated alloys MRS Bulletin, 48, 762-768

  15. Santos-Florez P. A., Dai S-C, Yao Y, Yanxon H, Li L,Wang Y-J, Zhu Q, Yu X-X (2022). Short-range order and its impacts on the BCC NbMoTaW multi-principal element alloy by the machine-learning potential Acta Mater., 255, 119041 (Open Access: PDF)

  16. Huang H-M, Zhu Q, Blatov V. A, Oganov A. R, Wei X-T, Jiang P, and Li Y-L (2023). Novel Topological Motifs and Superconductivity in Li-Cs System. Nano Lett., 23, 11, 5012–5018

  17. Kang B, Kim H, Zhu Q, Park C. H. (2023). Impacts of f-d Kondo cloud on superconductivity of nickelates. Cell Rep. Phys. Sci., 4, 101325

  18. Siddiquee H., Broyles C., Kotta E., Liu S., Peng S., Kong T., Kang B., Zhu Q., Lee Y., Ke L-Q, Weng H., Denlinger J.D., Wray L.A., Ran S.(2023). Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe. Nat. Commun., 14, 527

  19. Kang B, Zhu Q (2022). Spin-spin interaction in non-magnetic transition metal oxides through doping light elements. J. Phys. Chem. C, 126, 49, 21034–21039

  20. Zhu Q, Tang W-L, Hattori, S (2022). Quantification of Crystal Packing Similarity from Spherical Harmonic Transform Cryst. Growth Des., 22, 7308-7316 (arXiv: PDF)

  21. Santos-Florez P. A., Yanxon H,Kang B, Yao Y-S, Zhu Q (2022). Size-Dependent Nucleation in Crystal Phase Transition from Machine Learning Metadynamics. Phys. Rev. Lett., 129, 185701 (Cover image) (arXiv: PDF) (News & Views)

  22. Zhu Q, Kang B, Parrish K (2022). Symmetry Relation Database and Its Application to Ferroelectric Materials Discovery. MRS Communications, 12, 686–691 (Early Career Materials Researcher special issue) (arXiv: PDF)

  23. Zhu Q, Hattori, S (2022). Organic Crystal Structure Prediction and its application to Materials Design. J. Mater. Res. 2023 Early Career Scholars issue

  24. Kang B., Vincent J., Lee Y, L-Q, Ke, Croizer P., Zhu Q (2022). Modeling surface spin polarization on ceria-supported Pt nanoparticles. J. Phys.: Condens. Matter 34 (2022) 255002

  25. Yang X-H., Parrish K., Li Y-L., Sa B-S., Zhan H-B., Zhu Q (2021). Switchable Atomically Thin 2D Electrides from First-principles Prediction. Phys. Rev. B, 103, 125103 (arxiV: PDF)

  26. Li J-X, Liu J-X, Baronett S.A., Li R-H, Wang L., Zhu Q. and Chen X-Q (2021). Computation and data driven discovery of topological phononic materials. Nature Communication, 12, 1204 (arXiv: PDF)

  27. Fredericks S., Parrish K., Sayre D., Zhu Q. (2021). PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis. Computer Physics Communications, 261, 107810 (arXiv: PDF)

  28. Yang X., Sa B., Lin P., Xu C., Zhu Q., Zhan H., Sun Z. (2020). Tunable Contacts in Graphene/InSe van der Waals Heterostructures J. Phys. Chem. C 2020, 124, 43, 23699–23706

  29. Yanxon H., Zagaceta D., Tang B., Matteson D., Zhu Q. (2020). PyXtal FF: a Python Library for Automated Force Field Generation. Mach. Learn.: Sci. Technol. 2, 027001 (arXiv: PDF)

  30. Yanxon H., Zagaceta D., Wood B.C., Zhu Q. (2020). Neural Networks Potential from the Bispectrum Component: A Case Study on Crystalline Silicon. J. Chem. Phys. 153, 054118 (arXiv: PDF)

  31. Zagaceta D., Yanxon H., Zhu Q. (2020). Spectral Neural Network Potentials for Binary Alloys. J. Appl. Phys., 128, 045113. (arXiv: PDF)

  32. 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. Matter 3, 1–15. (PDF)

  33. 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. (Open Access: PDF)

  34. Zhu Q, Frolov T, K. Choudhary (2019) Computational Discovery of Inorganic Electrides from an Automated Screening. Matter, 1. 1293-1303 (PDF Preview)

  35. 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) (pdf)

  36. 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 (pdf)

  37. 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 (pdf)

  38. Oganov A. R., Pickard C. J., Zhu, Q and Needs R. J. (2019) Structure prediction drives materials discovery Nat. Rev. Mater., 4, 331-348 (Open Access)

  39. 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 (pdf)

  40. 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 (pdf)

  41. Wang J-J, Zhu, Q, Wang Z-H, Hosono H. (2019) Ternary Inorganic Electrides with mixed bonding Phys. Rev. B, 99, 064104 (pdf)

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

  43. 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), 5476-5482 (pdf)

  44. 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 (pdf)

  45. 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 (pdf)

  46. 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

  47. 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

  48. 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]

  49. 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]

  50. 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]

  51. 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 (pdf)

  52. 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 (pdf)

  53. 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)

  54. 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

  55. 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

  56. 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)

  57. Shtukenberg AG, Hu CT, Zhu Q, et al (2017) The Third Ambient Aspirin Polymorph Cryst. Growth Des., 17, 3562-3566 (pdf)

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

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

  60. 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

  61. 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 APS highlights

  62. 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

  63. 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

  64. 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

  65. 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.

  66. 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

  67. 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

  68. 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

  69. 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

  70. 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]

  71. 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.

  72. 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

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

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

  75. Zhu, Q., Oganov, A. R., Zeng, Q. F. (2015). Formation of Stoichiometric CsFn Compounds Sci. Rep. , 5, 7875

  76. 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

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

  78. 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

  79. 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

  80. 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

  81. 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.

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

  83. 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

  84. 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

  85. 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

  86. 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

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

  88. 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

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

  90. 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

  91. 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

  92. 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

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

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

  95. 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

  96. 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.

  97. 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.

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