Qiang Zhu

Qiang Zhu
Google Scholar

CV (pdf version)

Research Assist. Professor @ SUNY Stony Brook


Dept. of Geosciences
Stony Brook NY 11794-2100








2009-2013 - PhD in Geosciences, SUNY Stony Brook.
2003-2007 - B.S. in Materials Sciences Engineering, Beihang University

Research interests

Materials under extreme conditions

Crystal structure prediction

Organic crystal polymorphism

2D materisls and surface reconstructions

Molecular dynamic simulation and Phase transitions

In my undergraduate, I was focusing on computational material & mineral sciences, covering multi-scale modeling of materials (including finite element, classical molecular dynamics and ab initio MD). At present, I am a research assistant professor in Department of Geosciences in Stony Brook University, working on methodology development of crystal structure prediction as implenented in the USPEX code.


PhD Thesis

Crystal structure prediction and its application in Earth and Materials Sciences (pdf) (html)

Stony Brook University, 2013

Book Chapter

[3] Zhu Q, Oganov AR, Zeng QF,Zhou XF (2016) Structure prediction and its application in Computational Materials Design. Chem. Model12, 219-248

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

[1] Oganov AR, Lyakhov AO, Zhu Q (2013) Theory of Superhard Materials. Comprehensive Hard Materials. 3, 59-79


[30] Zhu, Q., Shtukenberg, A. G., et al (2016). Resorcinol Crystallization from the Melt: A New Ambient Phase and New Riddles J. Am. Chem. Soc. , just accepted

[29] 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

[28] 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

[27] 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.

[26] 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

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

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

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

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

[21] 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

[20] 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

[19] 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

[18] 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.

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

[16] 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

[15] 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.submitted

[14] 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

[13] 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

[12] Dong X, Oganov AR, Qian GR, Zhu Q, Zhou XF, Wang HT (2013) Stable Compound of Helium and Sodium at High Pressure. submitted

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

[10] 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

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

[8] 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

[7] 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

[6] 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

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

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

[3] 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

[2] 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.

[1] 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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