• Русский
  • English (UK)


Oganov A.R. (Editor). Modern Methods of Crystal Structure Prediction. Wiley-VCH, Berlin. ISBN: 978-3-527-40939-6. (2010)



  1. Xing, M. J., Li X. Z., Yu, S. J., Wang F. Y. (2017). Mechanical Anisotropic and Electronic Properties of Amm 2-carbon under Pressure. Communications in Theoretical Physics, 68(3), 395.
  2. Gulian, M., Melkonyan, G., Kasthurirengan, S. (2017). An ab-initio framework for discovering high-temperature superconductors. Quantum Studies: Mathematics and Foundations, 1-13.
  3. Pathak, A. D., Tranca, I. C., Nedea, S. V., Zondag, H. A., Rindt, C. C., Smeulders, D. M. (2017). A First-Principles Study of Chemical Mixtures of CaCl2 and MgCl2 Hydrates for Optimized Seasonal Heat Storage. The Journal of Physical Chemistry C, 121 (38), 20576–20590.
  4. Zakaryan, H. A., Aroutiounian, V. M. (2017). Investigation of cobalt doped tin dioxide structure and defects: Density functional theory and empirical force fields. Journal of Contemporary Physics (Armenian Academy of Sciences), 52(3), 227-233.
  5. Sun, X., Lei, Y., Zhou, R., Qu, B., Li, D., Zhang, B., Zeng, X. C. (2017). New phases of 3d-transition metal–cerium binary compounds: an extensive structural search. RSC Advances, 7(64), 40486-40498.
  6. Angot, E., Huang, B., Levelut, C., Le Parc, R., Hermet, P., Pereira, A. S., Aquilanti, G., Frapper, G., Cambon, O., Haines, J. (2017). Experimental and first-principles calculation study of the pressure-induced transitions to a metastable phase in GaP O 4 and in the solid solution AlP O 4− GaP O 4. Physical Review Materials, 1(3), 033607.
  7. Zakaryan, H. A., Kvashnin, A. G., Oganov, A. R. (2017). Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2. Scientific Reports, 7, 10357.
  8. Solomatova, N. V., Asimow, P. D. (2017). First-principles calculations of high-pressure iron-bearing monoclinic dolomite and single-cation carbonates with internally consistent Hubbard U. Physics and Chemistry of Minerals, 1-10.
  9. Jin, Y. J., Wang, R., Zhao, J. Z., Du, Y. P., Zheng, C. D., Gan, L. Y., Liu, J. F., Xu, H., Tong, S. Y. (2017). The prediction of a family group of two-dimensional node-line semimetals. Nanoscale, 9(35), 13112-13118.
  10. Saleev, V. A., Shipilova, A. V., Proserpio, D. M., Fadda, G. (2017). Ab initio study of new sp3 silicon and germanium allotropes predicted from the zeolite topologies. The European Physical Journal B, 90(8), 150.
  11. Ribeiro, M. S., Pascoini, A. L., Knupp, W. G., Camps, I. (2017). Effects of surface functionalization on the electronic and structural properties of carbon nanotubes: A computational approach. Applied Surface Science, 426, 781-787.
  12. Fernandez, M., Bilić, A., Barnard, A. S. (2017). Machine learning and genetic algorithm prediction of energy differences between electronic calculations of graphene nanoflakes. Nanotechnology, 28(38), 38LT03.
  13. Chen, X., Liu, J., Zhang, W., Xiao, B., Zhang, P., Li, L. (2017). First-Principles Study on the Mechanism of Hydrogen Decomposition and Spillover on Borophene. The Journal of Physical Chemistry C, 121(32), 17314-17320.
  14. Gregoric, V. C., Kang, X., Liu, Z. C., Rowley, Z. A., Carroll, T. J., Noel, M. W. (2017). Quantum control via a genetic algorithm of the field ionization pathway of a Rydberg electron. Physical Review A, 96(2), 023403.
  15. Lobanov, S. S., Dong, X., Martirosyan, N. S., Samtsevich, A. I., Stevanovic, V., Gavryushkin, P. N., Litasov, K. D., Greenberg, E., Prakapenka, V. B., Oganov, A. R., Goncharov, A. F. (2017). Raman spectroscopy and x-ray diffraction of sp 3 CaC O 3 at lower mantle pressures. Physical Review B, 96(10), 104101.
  16. Vu, N. D., Sato, K., Katayama-Yoshida, H., Fukushima, T., Shinya, H., Fujii, H. (2017). Theoretical investigation of phase separation in thermoelectric AgSbTe2. Jpn. J. Appl. Phys, 56, 081201.
  17. Weinberger, C. R., Yu, X. X., Yu, H., Thompson, G. B. (2017). Ab initio investigations of the phase stability in group IVB and VB transition metal nitrides. Computational Materials Science, 138, 333-345.
  18. Biswas, K. (2017). A thermally driven differential mutation approach for the structural optimization of large atomic systems. The Journal of Chemical Physics, 147(10), 104108.
  19. Bourgeois, N., Crivello, J. C., Cenedese, P., Joubert, J. M. (2017). Systematic First-Principles Study of Binary Metal Hydrides. ACS Combinatorial Science, 19(8), 513-523.
  20. Sha, X., Xiao, N., Guan, Y., Yi, X. (2017). Structural, mechanical and electronic properties of Nb 2 C: first-principles calculations. RSC Advances, 7(53), 33402-33407.
  21. Wang, J., Khazaei, M., Arai, M., Umezawa, N., Tada, T., Hosono, H. (2017). Semimetallic Two-Dimensional TiB12: Improved Stability and Electronic Properties Tunable by Biaxial Strain. Chemistry of Materials, 29(14), 5922-5930.
  22. Durajski, A. P., Szczęśniak, R. (2017). First-principles study of superconducting hydrogen sulfide at pressure up to 500 GPa. Scientific Reports, 7, 4473.
  23. Masunov, A. E., Tannu, A., Dyakov, A. A., Matveeva, A. D., Freidzon, A. Y., Odinokov, A. V., Bagaturyants, A. A. (2017). First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea. The Journal of Chemical Physics, 146(24), 244104.
  24. Bhutani, A., Schiller, J. A., Zuo, J. L., Eckstein, J. N., Greene, L. H., Chaudhuri, S., Shoemaker, D. P. (2017). Combined computational and in situ experimental search for phases in an open ternary system, Ba–Ru–S. Chemistry of Materials, 29(14), 5841-5849.
  25. Gou, H., Zhu, L., Huang, H. T., Biswas, A., Keefer, D. W., Chaloux, B. L., Prescher, C., Yang, L., Kim, D. Y., Ward, M. D., Lerach, J., Wang, S., Oganov, A. R., Epshteyn, A., Badding, J. V., Strobel, T. A. (2017). From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene. Chemistry of Materials, 29 (16), 6706–6718.
  26. Krasnok, A., Tymchenko, M., Alù, A. (2017). Nonlinear metasurfaces: a paradigm shift in nonlinear optics. Materials Today, available online.
  27. Zhao, C., Duan, Y., Gao, J., Dong, H. (2017). Crystal and band structures of ZnS, MgS, and ZnS-MgS alloys. Journal of Applied Physics, 121(23), 235705.
  28. Xu, S. G., Zhao, Y. J., Yang, X. B., Xu, H. (2017). Stable sandwich structures of two-dimensional iron borides FeB x alloy: a first-principles calculation. RSC Advances, 7(48), 30320-30326.
  29. Zheng, B. (2017). Pressure-induced phase transition and electronic properties of MgB2C2. Journal of Applied Physics, 121(19), 195102.
  30. Shtukenberg, A. G., Zhu, Q., Carter, D. J., Vogt, L., Hoja, J., Schneider, E., Song, H., Pokroy, B., Polishchuk, I., Tkatchenko, A., Oganov, A. R., Rohl, A. L., Tuckerman, M. E., Kahr, B. (2017). Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chem. Sci., 2017, 8, 4926-4940.
  31. Zhu, Z., Wu, P., Wu, S., Xu, L., Xu, Y., Zhao, X., Wang, C. Z., Ho, K. M. (2017) An Efficient Scheme for Crystal Structure Prediction Based on Structural Motifs. J. Phys. Chem. C, 2017, 121 (21), 11891–11896.
  32. Kiyohara, S., Mizoguchi, T. (2017). Effective search for stable segregation configurations at grain boundaries with data-mining techniques. Physica B: Condensed Matter, available online.
  33. Ciezak-Jenkins, J. A., Steele, B. A., Borstad, G. M., Oleynik, I. I. (2017). Structural and spectroscopic studies of nitrogen-carbon monoxide mixtures: Photochemical response and observation of a novel phase. The Journal of Chemical Physics, 146(18), 184309.
  34. Takagi, M., Taketsugu, T., Kino, H., Tateyama, Y., Terakura, K., Maeda, S. (2017). Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon. Physical Review B, 95(18), 184110.
  35. Ubaru, S., Międlar, A., Saad, Y., Chelikowsky, J. R. (2017). Formation enthalpies for transition metal alloys using machine learning. Physical Review B, 95(21), 214102.
  36. Waters, M. J., Hashemi, H., Shi, G., Kioupakis, E., Kieffer, J. (2017). Predictive Simulations for Tuning Electronic and Optical Properties of SubPc Derivatives. arXiv preprint arXiv:1705.00409.
  37. Ondračka, P., Holec, D., Nečas, D., Kedroňová, E., Elisabeth, S., Goullet, A., Zajíčková, L. (2017). Optical properties of Ti x Si 1− x O 2 solid solutions. Physical Review B, 95(19), 195163.
  38. Yu, S., Huang, B., Zeng, Q., Oganov, A. R., Zhang, L., Frapper, G. (2017). Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen Mg x N y Phases under High Pressure. The Journal of Physical Chemistry C, 121(21), 11037-11046.
  39. Zhang, J., Oganov, A. R., Li, X., Mahdi Davari Esfahani, M., Dong, H. (2017). First-principles investigation of Zr-O compounds, their crystal structures, and mechanical properties. Journal of Applied Physics, 121(15), 155104.
  40. Sicolo, S., Fingerle, M., Hausbrand, R., Albe, K. (2017). Interfacial instability of amorphous LiPON against lithium: A combined Density Functional Theory and spectroscopic study. Journal of Power Sources, 354, 124-133.
  41. Shirai, K. (2017). Phase diagram of boron crystals. Japanese Journal of Applied Physics, 56, 05FA06.
  42. Zhang, S., Li, F., Xu, H., Yang, G. (2017). Pressure-Induced Stable Beryllium Peroxide. Inorganic Chemistry, 56(9), 5233-5238.
  43. Gavryushkin, P. N., Litasov, K. D., Dobrosmislov, S. S., Popov, Z. I. (2017). High-pressure phases of sulfur: Topological analysis and crystal structure prediction. Physica Status Solidi B, 1600857.
  44. Kvashnina, Y. A., Kvashnin, D. G. E., Kvashnin, A. G. E., Sorokin, P. B. (2017). New allotropic forms of carbon based on С60 and С20 fullerenes with specific mechanical characteristics. JETP Letters, 105(7), 419-425.
  45. Vallejo, E., Avignon, M. (2017). New metastable phases in an oxyborate compound obtained by an evolutionary algorithm and Density Functional Theory. Journal of Magnetism and Magnetic Materials, 435, 33-39.
  46. Verma, A. K., Modak, P., Sharma, S. M. (2017). Structural phase transitions in Li 2 S, Na 2 S and K 2 S under compression. Journal of Alloys and Compounds, 710, 460-467
  47. Liao, L., Zhao, Y. J., Cao, Z., Yang, X. B. (2017). Minimum Vertex-type Sequence Indexing for Clusters on Square Lattice. Scientific reports, 7(1), 392.
  48. Fan, X., Li, J., Chen, G. (2017). New carbon allotropes with metallic conducting properties: a first-principles prediction. RSC Advances, 7(28), 17417-17426.
  49. Lin, Y., Welchman, E., Thonhauser, T., Mao, W. (2017). Structure and unconventional dihydrogen bonding of a pressure-stabilized hydrogen-rich (NH3BH3)(H2) x (x= 1.5) compound. Journal of Materials Chemistry A, 5(15), 7111-7117.
  50. Wang, J., Hao, D., Ye, J., Umezawa, N. (2017). Determination of Crystal Structure of Graphitic Carbon Nitride: Ab Initio Evolutionary Search and Experimental Validation. Chemistry of Materials, 29(7), 2694-2707.
  51. Yu, H., Lao, W., Wang, L., Li, K., Chen, Y. (2017). Pressure-Stabilized Tin Selenide Phase with an Unexpected Stoichiometry and a Predicted Superconducting State at Low Temperatures. Physical Review Letters, 118(13), 137002.
  52. Fedorov, A. V., Shamanaev, I. V. (2017). Crystal Structure Representation for Neural Networks using Topological Approach. Molecular Informatics, 36(8), 1600162.
  53. Shi, J., Cerqueira, T. F., Cui, W., Nogueira, F., Botti, S., Marques, M. A. (2017). High-throughput search of ternary chalcogenides for p-type transparent electrodes. Scientific Reports, 7, 43179.
  54. Wei, S., Li, D., Liu, Z., Li, X., Tian, F., Duan, D., Liu, B., Cui, T. (2017). Alkaline-earth metal (Mg) polynitrides at high pressure as possible high-energy materials. Physical Chemistry Chemical Physics, 19(13), 9246-9252.
  55. Wang, D. H., Zhou, H. Y., Hu, C. H., Zhong, Y., Oganov, A. R., Rao, G. H. (2017). Prediction of thermodynamically stable Li–B compounds at ambient pressure. Physical Chemistry Chemical Physics, 19(12), 8471-8477.
  56. Zhang, L., Wang, Y., Lv, J., Ma, Y. (2017). Materials discovery at high pressures. Nature Reviews Materials, 2, 17005.
  57. Patel, N. N., Verma, A. K., Mishra, A. K., Sunder, M., Sharma, S. M. (2017). The synthesis of unconventional stoichiometric compounds in the K–Br system at high pressures. Physical Chemistry Chemical Physics, 19(11), 7996-8007.
  58. Kotmool, K., Chakraborty, S., Bovornratanaraks, T., Ahuja, R. (2017). Role of relativity in high-pressure phase transitions of thallium. Scientific Reports, 7, 42983.
  59. Deringer, V. L., Csányi, G., Proserpio, D. M. (2017). Extracting Crystal Chemistry from Amorphous Carbon Structures. ChemPhysChem, 18(8), 873-877.
  60. Jorgensen, M. S., Groves, M. N., Hammer, B. (2017). Combining evolutionary algorithms with clustering toward rational global structure optimization at the atomic scale. Journal of Chemical Theory and Computation, 13(3), 1486-1493.
  61. Xu, C., Bao, K., Ma, S., Ma, Y., Wei, S., Shao, Z., Xiao, X., Feng, X., Cui, T. (2017). A first-principles investigation of a new hard multi-layered MnB 2 structure. RSC Advances, 7(17), 10559-10563.
  62. Steele, B. A., Oleynik, I. I. (2017). Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure. The Journal of Physical Chemistry A, 121(8), 1808-1813.
  63. Batyrev, I. G. (2017). Modeling of Extended NH Solids at High Pressures. The Journal of Physical Chemistry A, 121(3), 638-647.
  64. Xu, C., Bao, K., Ma, S., Ma, Y., Wei, S., Shao, Z., Xiao, X., Feng, X., Cui, T. (2017). A first-principles investigation of a new hard multi-layered MnB 2 structure. RSC Advances, 7(17), 10559-10563.
  65. Xiong, R., Sa, B., Miao, N., Li, Y. L., Zhou, J., Pan, Y., Wen, C., Wu, B., Sun, Z. (2017). Structural stability and thermoelectric property optimization of Ca 2 Si. RSC Advances, 7(15), 8936-8943.
  66. Dong X., Oganov A. R., Goncharov A. F., Stavrou E., Lobanov S., Saleh G., Qian G.R., Zhu Q., Gatti C., Deringer V. L., Dronskowski R., Zhou X.-F., Prakapenka V. B., Konôpková Z., Popov I. A., Boldyrev A. I., Wang H.-T. (2017). A stable compound of helium and sodium at high pressure. Nature Chemistry, 9, 440–445.
  67. Bondarchuk, S. V., Minaev, B. F. (2017). Super high-energy density single-bonded trigonal nitrogen allotrope—a chemical twin of the cubic gauche form of nitrogen. Physical Chemistry Chemical Physics, 19(9), 6698-6706.
  68. Esser, M., Maintz, S., Dronskowski, R. (2017). Automated first-principles mapping for phase-change materials. Journal of Computational Chemistry, 38(9), 620-628.
  69. Lazauskas, T., Sokol, A. A., Woodley, S. M. (2017). An efficient genetic algorithm for structure prediction at the nanoscale. Nanoscale, 9(11), 3850-3864.
  70. Kvashnin, A. G., Oganov, A. R., Samtsevich, A. I., Allahyari, Z. (2017). Computational Search for Novel Hard Chromium-Based Materials. The Journal of Physical Chemistry Letters, 8(4), 755-764.
  71. Kang, C. J., Birol, T., Kotliar, G. (2017). Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca(1-x)La(x)FeAs2. Physical Review B, 95(1), 014511.
  72. Chen, L., Bryantsev, V. S. (2017). A density functional theory based approach for predicting melting points of ionic liquids. Physical Chemistry Chemical Physics, 19(5), 4114-4124.
  73. Yu, S., Zeng, Q., Oganov, A. R., Frapper, G., Huang, B., Niu, H., Zhang, L. (2017). First-principles study of Zr–N crystalline phases: phase stability, electronic and mechanical properties. RSC Advances, 7(8), 4697-4703.
  74. Harrison, D., Welchman, E., Thonhauser, T. (2017). H4-alkanes: A new class of hydrogen storage material?. International Journal of Hydrogen Energy, 42(4), 2223-2228.
  75. Gao, Z., Dong, X., Li, N., Ren, J. (2017). Novel Two-Dimensional Silicon Dioxide with in-Plane Negative Poisson’s Ratio. Nano Letters, 17(2), 772-777.
  76. Bilić, A., Gibson, M. A., Wilson, N., McGregor, K. (2017). Oxygen diffusion in the Ti3X alloys with elements from the IIIA or IVA groups and stability of their DO19 crystal structure. Journal of Applied Physics, 121(2), 025105.
  77. Modak, P., Verma, A. K. (2017). Prediction of a novel 10-fold gold coordinated structure in AuIn2 above 10 GPa. Physical Chemistry Chemical Physics, 19, 3532-3537.
  78. Sahoo, B. D., Joshi, K. D., Gupta, S. C. (2017). Ab initio study on pressure induced structural sequence in LaF3 up to 2 Mbar. Indian Journal of Physics, 91(5), 535–546.
  79. Wang, Y., Tian, F., Li, D., Duan, D., Liu, Y., Liu, B., Zhou, Q., Cui, T. (2017). First-principle studies on the Li–Te system. Materials Research Express, 4(1), 015701.
  80. Batyrev, I. G. (2017). Modeling of Extended NH Solids at High Pressures. The Journal of Physical Chemistry A, 121(3), 638-647.
  81. Zhang, J., Oganov, A. R., Li, X., Niu, H. (2017). Pressure-stabilized hafnium nitrides and their properties. Physical Review B, 95(2), 020103.
  82. Ramírez-Solís, A., Zicovich-Wilson, C. M., Hernández-Lamoneda, R., Ochoa-Calle, A. J. (2017). Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange. Physical Chemistry Chemical Physics, 19, 2826-2833.
  83. Lin, Y., Zhao, Z., Strobel, T. A., Cohen, R. E. (2016). Interpenetrating graphene networks: Three-dimensional node-line semimetals with massive negative linear compressibilities. Physical Review B, 94(24), 245422.
  84. Fernandez, M., Wilson, H. F., Barnard, A. S. (2017). Impact of distributions on the archetypes and prototypes in heterogeneous nanoparticle ensembles. Nanoscale, 9(2), 832-843.
  85. Hafizi, R., Hashemifar, S. J., Alaei, M., Jangrouei, M., Akbarzadeh, H. (2016). Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study. The Journal of Chemical Physics, 145(21), 214303.
  86. Mujica, A. (2017). Lattice reduction using a Euclidean algorithm. Acta Crystallographica Section A: Foundations and Advances, 73(1), 61-68.
  87. Kohulák, O., Martoňák, R. (2017). New high-pressure phases of MoSe 2 and MoTe 2. Physical Review B, 95(5), 054105.
  88. Pillai, H. G., Madam, A. K., Chandra, S., Cheruvalath, V. M. (2017). Evolutionary algorithm based structure search and first-principles study of B 12 C 3 polytypes. Journal of Alloys and Compounds, 695, 2023-2034.


  1. 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. (2016). Prediction of a new ground state of superhard compound B6O at ambient conditions. Scientific Report 6, 31288
  2. Zhu J., Oganov A.R., Feng W.X., Yao Y.G., Zhang S.J., Yu X.H., Zhu J.L., Yu R.C., Jin C.Q., Dai X., Fang Z., Zhao Y.S. (2016). Pressure-induced Ag2Te polymorphs in conjunction with topological non-trivial to metal transition. AIP Advances 6, 085003
  3. Stavrou E., Lobanov S.V., Dong H.F., Oganov A.R., Prakapenka V.B., Konopkova Z., Goncharov A.F. (2016). Synthesis of ultra-incompressible sp3-hybridized carbon nitride with 1:1 stoichiometry. Chem. Mater. 28, 6925-6033
  4. Lu, P., Kim, J. S., Yang, J., Gao, H., Wu, J., Shao, D., Li, B., Zhou, D., Sun, J., & Xing, D. (2016). Origin of superconductivity in the Weyl semimetal WT e 2 under pressure. Physical Review B, 94(22), 224512.
  5. Shukla, R., Ray, D., Sarkar, K., Kumar Dixit, M., Prasad Bhattacharyya, S. (2016). Flying onto global minima on potential energy surfaces: A swarm intelligence guided route to molecular electronic structure. International Journal of Quantum Chemistry.
  6. Harikrishnan G. P., Ajith K. M., Sharat C., and Valsakumar M. C. (2016). Evolutionary algorithm based structure search and first-principles study of B 12 C 3 polytypes. Journal of Alloys and Compounds.
  7. Kurzydłowski D., and Zaleski-Ejgierd P. (2016). Hexacoordinated nitrogen (V) stabilized by high pressure. Scientific Reports, 6: 36049.
  8. Zhuo Z., Wu X., and Yang J. (2016). Three-Dimensional Covalently Linked Allotropic Structures of Phosphorus. The Journal of Physical Chemistry C, 120 (46), 26453–26458.
  9. Li J., Fan X. Y., Wei Y., Liu J. X., Guo J., Li X. X., Wang V., Liang Y. and Chen, G. (2016). Voltage-gated spin-filtering properties of the MnB6 planar global minimum, half-metallicity of its oxide sheet and their room-temperature ferromagnetism. Journal of Materials Chemistry C, 4(46), 10866-10875.
  10. Carr S. F., Garnett R., and Lo C. S. (2016). Accelerating the search for global minima on potential energy surfaces using machine learning. The Journal of Chemical Physics, 145(15), 154106.
  11. Lepeshkin S., Baturin V., Tikhonov E., Matsko N., Uspenskii Y., Naumova A., Feya O., Schoonen M. A., and Oganov A. R. (2016). Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface. Nanoscale, 8(44), 18616-18620.
  12. Solovyeva A., and von Lilienfeld O. A. (2016). Alchemical screening of ionic crystals. Physical Chemistry Chemical Physics, 18(45), 31078-31091.
  13. Ren X. Y., Zhao C. X., Niu C. Y., Wang J. Q., Jia Y., and Cho J. H. (2016). First-principles study of the crystal structures and physical properties of H 18-BN and Rh6-BN. Physics Letters A, 380(46), 3891-3896.
  14. Militzer B. (2016). Supercell design for first-principles simulations of solids and application to diamond, silica, and superionic water. High Energy Density Physics, 21, 8-15.
  15. Li J., Wei Y., Fan X., Wang H., Song Y., Chen G., Liang Y., Wang V., and Kawazoe Y. (2016). Global minimum of two-dimensional FeB6 and an oxidization induced negative Poisson's ratio: a new stable allotrope. Journal of Materials Chemistry C, 4(40), 9613-9621.
  16. Trivedi R., and Bandyopadhyay D. (2016). Study of adsorption and dissociation pathway of H 2 molecule on Mg n Rh (n= 1–10) clusters: A first principle investigation. International Journal of Hydrogen Energy, 41(44), 20113-20121.
  17. Reeves K. G., Yao Y., and Kanai Y. (2016). Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene. The Journal of Chemical Physics, 145(12), 124705.
  18. Zhou R., Li D., Qu B., Sun X., Zhang B., Zeng X. C. (2016). Rutile TiO2 (011)-2× 1 Reconstructed Surfaces with Optical Absorption over the Visible Light Spectrum. ACS Applied Materials & Interfaces, 8(40), 27403-27410.
  19. Kotmool K., Bovornratanaraks T., Pinsook U., Ahuja R. (2016). Superhard Semiconducting Phase of Osmium Tetraboride Stabilizing at 11 GPa. The Journal of Physical Chemistry C, 120(40), 23165-23171.
  20. Sicolo S., Albe K. (2016). First-principles calculations on structure and properties of amorphous Li5 P4 O8 N3 (LiPON). Journal of Power Sources, 331, 382-390.
  21. Kotmool K., Li B., Chakraborty S., Bovornratanaraks T., Luo W., Mao H. K., Ahuja R. (2016). High pressure-induced distortion in face-centered cubic phase of thallium. Proceedings of the National Academy of Sciences, 113(40), 11143-11147.
  22. Singh S., Ibarra-Hernández W., Valencia-Jaime I., Avendaño-Franco G., Romero A. H. (2016). Investigation of novel crystal structures of Bi–Sb binaries predicted using the minima hopping method. Physical Chemistry Chemical Physics, 18(43), 29771-29785.
  23. Yang L. M., Frauenheim T., Ganz E. (2016). Properties of the Free-Standing Two-Dimensional Copper Monolayer. Journal of Nanomaterials, 8429510.
  24. Gavryushkin P. N., Behtenova A., Popov Z. I., Bakakin V. V., Likhacheva A. Y., Litasov K. D., Gavryushkin A. (2016). Toward analysis of structural changes common for alkaline carbonates and binary compounds: prediction of high-pressure structures of Li2CO3, Na2CO3, and K2CO3. Crystal Growth & Design, 16(10), 5612-5617.
  25. Antipina L. Y., Kvashnin A. G., Sorokin P. B., Chernozatonskii L. A. (2016). The possible formation of a magnetic FeS 2 phase in the two-dimensional MoS 2 matrix. Physical Chemistry Chemical Physics, 18(38), 26956-26959.
  26. Guziewski M., Coleman S. P., Weinberger C. R. (2016). Atomistic investigation into the atomic structure and energetics of the ferrite-cementite interface: The Bagaryatskii orientation. Acta Materialia, 119, 184-192.
  27. Saleh G., Oganov A. R. (2016). Novel Stable Compounds in the CHO Ternary System at High Pressure. Scientific Reports, 6: 32486.
  28. Tsai C. L., Delaney K. T., Fredrickson G. H. (2016). Genetic Algorithm for Discovery of Globally Stable Phases in Block Copolymers. Macromolecules, 49(17), 6558-6567.
  29. Dolgirev P. E., Kruglov I. A., Oganov A. R. (2016). Machine learning scheme for fast extraction of chemically interpretable interatomic potentials. AIP Advances 6, 085318.
  30. Matsko N. L. , Tikhonov E. V., Baturin V. S., Lepeshkin S. V., Oganov A. R. (2016). The impact of electron correlations on the energetics and stability of silicon nanoclusters. J. Chem. Phys. 145, 074313.
  31. Wang Q., Oganov A.R., Feya O.D., Zhu Q., Ma D.W. (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
  32. Qian G.R., Niu H.Y., Hu C.H., Oganov A.R., Zeng Q.F., Zhou H.Y. (2016). Prediction of unique diversity of stable hydronitrogens, and implication for planetary and materials sciences. Sci. Rep. 6, 25947.
  33. Reilly A.M., Cooper R.I., ..., Oganov A.R., Groom C.R. (2016). Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods. Acta Cryst B, 72, 4, 439-459
  34. Yu S.Y., Huang B., Jia X.J., Oganov A.R., Zeng Q.F., Zhang L.T., Frapper G. (2016). Exploring the real ground-state structures of molybdenum-nitrogen MoN2 phases. J. Phys. Chem. C120, 11060-11067.
  35. Xie C.W., Oganov A.R., Dong D., Zeng Q.F. (2016). A first-principles study of the structural and mechanical properties of stable zirconium carbides. Phys. Chem. Chem. Phys. 18, 12299-12306.
  36. Zhu Q., Shtukenberg A., Carter D., Yu T.Q., Yang J.X., Chen M., Raiteri P., Oganov A.R., Pokroy B., Polishchuk I., Bygrave P., Day G., Rohl A., Tuckerman M., Kahr B. (2016). Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”. J. Am. Chem. Soc. 138, 4881-4889.
  37. Woerner B.R., Qian G.R., Oganov A.R., Stephens P.W., Dharmagunawardhane H.A.N., Sinclair A., Parise J.B. (2016). Combined theoretical and in situ scattering strategies for optimized discovery and recovery of high-pressure phases: A case study of the GaN-Nb¬2O5 system. Inorg. Chem. 55, 3384-3392.
  38. 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.
  39. Baturin, V. S., S V Lepeshkin, N L Matsko and Yu A Uspenskii. (2016). Structure and stability of silicon nanoclusters passivated by hydrogen and oxygen: evolutionary algorithm and first-principles study. International Conference on Computer Simulation in Physics and Beyond 2015. 681: 012037.
  40. Caskey, C. M., A. Holder, S. Shulda, S. T. Christensen, D. Diercks, C. P. Schwartz, D. Biagioni, D. Nordlund, A. Kukliansky, A. Natan, D. Prendergast, B. Orvananos, W. Sun, X. Zhang, G. Ceder, D. S. Ginley, W. Tumas, J. D. Perkins, V. Stevanovic, S. Pylypenko, S. Lany, R. M. Richards and A. Zakutayev. (2016). Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures. Journal of Chemical Physics 144(14): 144201.
  41. Ding, P. and X. Q. Gong (2016). Locating structures and evolution pathways of reconstructed rutile TiO2(011) using genetic algorithm aided density functional theory calculations. Journal of Molecular Modeling 22(5): 114.
  42. Engstrom, T. A., et al. (2016). Crystal chemistry of three-component white dwarfs and neutron star crusts: phase stability, phase stratification, and physical properties. Astrophysical Journal 818(2): 183.
  43. Esfahani, M. M. D., M. Z. Wang, A. R. Oganov, H. Dong, Q. Zhu, S. Wang, M. S. Rakitin, and X.-F. Zhou. (2016). Superconductivity of novel tin hydrides (SnnHm) under pressure. Scientific Reports 6: 22873.
  44. Goncharov, A. F., S. S. Lobanov, I. Kruglov, X.-M. Zhao, X.-J. Chen, A. R. Oganov, Z. Konôpková, and V. B. Prakapenka. (2016). Hydrogen sulfide at high pressure: Change in stoichiometry. Physical Review B 93(17): 174105.
  45. Jackson, A. J., D. Tiana and A. Walsh. (2016). A universal chemical potential for sulfur vapours. Chemical Science 7(2): 1082-1092.
  46. Jin, X. L., X.-J. Chenb, T. Cuia, H. Maob, H. Zhanga, Q. Zhuanga, K. Baoa, D. Zhoud, B. Liua, Q. Zhoua and Zhi Hea. (2016). Crossover from metal to insulator in dense lithium-rich compound CLi4. Proceedings of the National Academy of Sciences of the United States of America 113(9): 2366-2369.
  47. Heit Y. N., Nanda K. D., Beran G. J. O., Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy, Chem. Sci., vol. 7, pp. 246-255, 2016
  48. Kohlmanna H., M. Vasseurb, A. Sayedec, G. Lefevrec, J.M. Sanderd, S. Doylee. (2016). Crystal structure and hydrogenation properties of Pd5As. Journal of Alloys and Compounds 664: 256-265.
  49. Kurzydlowski, D. and P. Zaleski-Ejgierd (2016). High-pressure stabilization of argon fluorides. Physical Chemistry Chemical Physics 18(4): 2309-2313.
  50. Liu, Y. X., D. Duan, F. Tian, C. Wang, Y. Ma, D. Li, X. Huang, B. Liua and T. Cui. (2016). Stability and properties of the Ru-H system at high pressure. Physical Chemistry Chemical Physics 18(3): 1516-1520.
  51. Mali, G., M. U. M. Patel, M. Mazaj, R. Dominko. (2016). Stable Crystalline Forms of Na Polysulfides: Experiment versus Ab Initio Computational Prediction. Chemistry-a European Journal 22(10): 3355-3360.
  52. Meng, X. Y., L. Wang, D. Liu, X. Wen, Q. Zhu, W. A. Goddard, and Q. An. (2016). Discovery of Fe2P-Type Ti(Zr/Hf)(2)O-6 Photocatalysts toward Water Splitting. Chemistry of Materials 28(5): 1335-1342.
  53. Ota, Y., S. Ruiz-Barragana, M. Machidaa, M. Shigaa. (2016). A screened automated structural search with semiempirical methods. Chemical Physics Letters 648: 119-123.
  54. Pavloudis T., J. Kioseoglou, Th. Karakostas, Ph. Komninou. (2016). Ordered structures in III-Nitride ternary alloys. Computational Materials Science 118: 22-31.
  55. Pillai, H. G., A. K. Madama, S. Natarajanc, S. Chandrad, V. M. Cheruvalathe. (2016). Pressure-induced variation of structural, elastic, vibrational, electronic, thermodynamic properties and hardness of Ruthenium Carbides. Journal of Physics and Chemistry of Solids 94: 47-58.
  56. Potzel, O. (2016). Theoretical investigations of the ternary compound LaUN3. Journal of Solid State Chemistry 233: 484-491.
  57. Qian, G. R., H. Niu, C.-H. Hu, A. R. Oganov, Q. Zeng, and H.-Y. Zhou. (2016). Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences. Scientific Reports 6: 25947.
  58. Saleh, G. and A. R. Oganov (2016). Alkali subhalides: high-pressure stability and interplay between metallic and ionic bonds. Physical Chemistry Chemical Physics 18(4): 2840-2849.
  59. Steele B. A., I. I. Oleynik, Sodium pentazolate: A nitrogen rich high energy density material. Chem. Phys. Lett., vol. 643, pp. 21-26, 2016
  60. Sun, G. L., H.-M. Huang and Y.-L. Li. (2016). The Stable or Metastable Phases in Compressed Zn-O Systems. Chinese Physics Letters 33(2): 026104.
  61. Wang, J. J., N. Umezawa, H. Hosono. (2016). Mixed Valence Tin Oxides as Novel van der Waals Materials: Theoretical Predictions and Potential Applications. Advanced Energy Materials 6(1): 406-415.
  62. Wang, Q. G., K. E. German, A. R. Oganov, H. Dong, O. D. Feya, Ya. V. Zubavichush and V. Yu. Murzinh. (2016). Explaining stability of transition metal carbides - and why TcC does not exist. Rsc Advances 6(20): 16197-16202.
  63. Wang, S. N., A. R. Oganov, G. Q. Qian, Q. Zhu, H. F. Dong, M. M. Davari Esfahani. (2016). Novel superhard B-C-O phases predicted from first principles. Physical Chemistry Chemical Physics 18(3): 1859-1863.
  64. Woerner, W. R., G.-R. Qian, A. R. Oganov, P. W. Stephens, H. A. N. Dharmagunawardhane, A. Sinclair, and J. B. Parise. (2016). Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN-Nb2O5 System. Inorganic Chemistry 55(7): 3384-3392.
  65. Xie, C. W., A. R. Oganov, D. Li, T. T. Debela, N. Liu, D. Dongab and Q. Zengab. (2016). Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study. Physical Chemistry Chemical Physics 18(17): 12299-12306.
  66. Xu N., Li J. F., Huang B. L., Wang B. L., A new family of sp3-hybridized carbon phases. Chin. Phys. B , vol. 25, 016103, 2016
  67. Yamashita, T., H. Momidaa, T. Oguchia. (2016). Crystal structure predictions of Na(X)C(6)o(6) for sodium-ion batteries: First-principles calculations with an evolutionary algorithm. Electrochimica Acta 195: 1-8.
  68. Yoon, W., K. Kim, H. Yun. (2016). Synthesis and Crystal Structure of the New Mixed-metal Bismuth Indium Sulfide, Bi0.76In1.24S3. Bulletin of the Korean Chemical Society 37(5): 740-743.
  69. Yu, X. H., A. R. Oganov, I. A. Popov, A. I. Boldyrev. (2016). d-AO Spherical Aromaticity in Ce6O8. Journal of Computational Chemistry 37(1): 103-109.
  70. Yu, X. H., A. R. Oganov, I. A. Popov, G. R. Qian, I. A. Boldyrev. (2016). Antiferromagnetic Stabilization in the Ti8O12 Cluster. Angewandte Chemie-International Edition 55(5): 1699-1703.
  71. Yu X.-X., C. R. Weinberger, G. B. Thompson. (2016). Ab initio investigations of the phase stability in group IVB and VB transition metal carbides. Computational Materials Science 112: 318-326.
  72. Zaleski-Ejgierd, P. and P. M. Lata (2016). Krypton oxides under pressure. Scientific Reports 6: 18938.
  73. Zhang, H. D., X. Jin, Y. Lv, Q. Zhuang, Y. Li, K. Bao, D. Li, B. Liu, T. Cui. (2016). Pressure-induced phase transition of Stannane: a new layered structure. Rsc Advances 6(13): 10456-10461.
  74. Zhang, W. W., A. R. Oganov, Q. Zhu, S. S. Lobanov, E. Stavrou and A. F. Goncharov. (2016). Stability of numerous novel potassium chlorides at high pressure. Scientific Reports 6: 26265.
  75. Zhao Y., S. Zeng, J. Ni. (2016). Superconductivity in two-dimensional boron allotropes, Phys. Rev. B, vol. 93, 014502
  76. Zhou, X. F., A. R. Oganov, Z. Wang, I. A. Popov, A. I. Boldyrev, and H.-T. Wang. (2016). Two-dimensional magnetic boron. Physical Review B 93(8): 085406.
  77. Zhu, L., M. Amsler, T. Fuhrer, B. Schaefer, S. Faraji, S. Rostami, S. A. Ghasemi, A. Sadeghi, M. Grauzinyte, C. Wolverton and S. Goedecker. (2016). A fingerprint based metric for measuring similarities of crystalline structures. Journal of Chemical Physics 144(3): 26265.
  78. Zhu, L. G., J. Zhou, Z. Guo, and Z. Sun. (2016). Metal-Metal Bonding Stabilized Ground State Structure of Early Transition Metal Monoxide TM-MO (TM = Ti, Hf, V, Ta). Journal of Physical Chemistry C 120(18): 10009-10014.


  1. Abramo, M. C., C. Caccamo, D. Costa, P. V Giaquinta, G. Malescio, G. Munao, and S. Prestipino. (2015). "On the determination of phase boundaries via thermodynamic integration across coexistence regions." Journal of Chemical Physics 142(21): 214502.
  2. Alexandrov, E. V., A. P. Shevchenko, A. A. Asiri, and V. A. Blatov. (2015). "New knowledge and tools for crystal design: local coordination versus overall network topology and much more." Crystengcomm 17(15): 2913-2924.
  3. Baburin, I. A., D. M. Proserpio, V. A. Saleev, and A. V Shipilova. (2015). "From zeolite nets to sp(3) carbon allotropes: a topology-based multiscale theoretical study." Physical Chemistry Chemical Physics 17(2): 1332-1338.
  4. Bhat, S., L. Wiehl, L. Molina-Luna, E. Mugnaioli, S. Lauterbach, S. Sicolo, P. Kroll, M. Duerrschnabel, N. Nishiyama, U. Kolb, K. Albe, H.-J. Kleebe, and R. Riedel. (2015). "High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure." Chemistry of Materials 27(17): 5907-5914.
  5. Bhattacharya, S., B. H. Sonin, C. J. Jumonville, L. M. Ghiringhelli, and N. Marom. (2015). "Computational design of nanoclusters by property-based genetic algorithms: Tuning the electronic properties of (TiO2)(n) clusters." Physical Review B 91(24): 241115.
  6. Bianconi, A. and T. Jarlborg (2015). "Superconductivity above the lowest Earth temperature in pressurized sulfur hydride." Epl 112(3): 37001.
  7. Bilic, A., J. D. Gale, M. A. Gibson, N. Wilson, and K. McGregor. (2015). "Prediction of novel alloy phases of Al with Sc or Ta." Scientific Reports 5: 9909.
  8. Bouibes, A. and A. Zaoui (2015). "Investigating new polyphorms of Zn-O from variable composition." Solid State Communications 220: 36-38.
  9. Bouibes, A. and A. Zaoui (2015). "A route to possible civil engineering materials: the case of high-pressure phases of lime." Scientific Reports 5: 12330.
  10. Bussi, G. and D. Branduardi (2015). Free-Energy Calculations with Metadynamics: Theory and Practice. Reviews in Computational Chemistry, Vol 28. A. L. Parrill and K. B. Lipkowitz. 28: 1-49.
  11. Cerqueira, T. F. T., S. Lin, M. Amsler, S. Goedecker, S. Botti, and M. A. L. Marques. (2015). "Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction." Chemistry of Materials 27(13): 4562-4573.
  12. Chen, P. C., N. Wang, A. R. Oganov, W. H. Duan. (2015). "Effects of ferroelectric polarization on surface phase diagram: Evolutionary algorithm study of the BaTiO3(001) surface." Physical Review B 92(8): 085432.
  13. Cheng, X. Y., R. H. Li, D. Z. Li, Y. Y. Li, and X. Q. Chen. (2015). "Stable compositions and structures in the Na-Bi system." Physical Chemistry Chemical Physics 17(10): 6933-6947.
  14. Y. Chuck-Hou, Y.; B. Turan; K. Gabriel, (2015). “Guided design of copper oxysulfide superconductors,” EPL, vol. 111, pp. 17002.
  15. Chu, B. H., D. Li, F. Tian, D. Duan, X. Sha, Y. Lv, H. Zhang, B. Liu, and T. Cui. (2015). "Structural, mechanical, and electronic properties of Rh2B and RhB2: first-principles calculations." Scientific Reports 5: 10500.
  16. Contreras-Garcia, J., M. Marques, J. M. Menendez, and J. M. Recio. (2015). "From ELF to Compressibility in Solids." International Journal of Molecular Sciences 16(4): 8151-8167.
  17. Dhaka, K. and D. Bandyopadhyay (2015). "Study of the electronic structure, stability and magnetic quenching of CrGen (n=1-17) clusters: a density functional investigation." Rsc Advances 5(101): 83004-83012.
  18. Dijkstra, M. (2015). Entropy-driven phase transitions in colloids: from spheres to anisotropic particles. Advances in Chemical Physics, Vol 156. S. A. Rice and A. R. Dinner. 156: 35-71.
  19. Dong, H. F., A. R. Oganov, Q. Zhu, and G.-R. Qian. (2015). "The phase diagram and hardness of carbon nitrides." Scientific Reports 5: 9870.
  20. Dong, X. and C. Z. Fan (2015). "Rich stoichiometries of stable Ca-Bi system: Structure prediction and superconductivity." Scientific Reports 5: 9326.
  21. Dong, X., M. Hu, J. L. He, Y. J. Tian, and H. T. Wang. (2015). "A new phase from compression of carbon nanotubes with anisotropic Dirac fermions." Scientific Reports 5: 10713.
  22. Duan, D. F., X. L. Huang, F. B. Tian, D. Li, H. Y. Yu, Y. X. Liu, Y. B. Ma, B. B. Liu, and T. Cui. (2015). "Pressure-induced decomposition of solid hydrogen sulfide." Physical Review B 91(18): 180502.
  23. Efthimiopoulos, I., D. E. Benson, S. Konar, J. Nylén, G. Svensson, U. Häussermann, S. Liebig, U. Ruschewitz, G. V. Vazhenin, I. Loa, M. Hanfland, and K. Syassen. (2015). "Structural transformations of Li2C2 at high pressures." Physical Review B 92(6): 064111.
  24. Fan, C. Z. and J. Li (2015). "First-principles investigation of novel polymorphs of Mg2C." Physical Chemistry Chemical Physics 17(19): 12970-12977.
  25. Fernandez, M. and A. S. Barnard (2015). "Identification of Nanoparticle Prototypes and Archetypes." Acs Nano 9(12): 11980-11992.
  26. Fernandez, M., H. Shi, and A. S. Barnard. (2015). "Quantitative Structure-Property Relationship Modeling of Electronic Properties of Graphene Using Atomic Radial Distribution Function Scores." Journal of Chemical Information and Modeling 55(12): 2500-2506.
  27. Gao, B., X. Shao, J. Lv, Y. Wang, Y. Ma. (2015). "Structure Prediction of Atoms Adsorbed on Two-Dimensional Layer Materials: Method and Applications." Journal of Physical Chemistry C 119(34): 20111-20118.
  28. Gavryushkin, P. N., Z. I. Popov, K. D. Litasov, and A. Gavryushkin. (2015). "Unbiased crystal structure prediction of NiSi under high pressure." Journal of Applied Crystallography 48: 906-908.
  29. George, J., C. Reimann, V. L. Deringer, T. Bredow, and R. Dronskowski. (2015). "On the DFT Ground State of Crystalline Bromine and Iodine." Chemphyschem 16(4): 728-732.
  30. Goncharov, A. F., N. Holtgrewe, G. R. Qian, C. H. Hu , A. R. Oganov, M. Somayazulu, E. Stavrou, C. J. Pickard, A. Berlie, F. Yen, M. Mahmood, S. S. Lobanov, Z. Konopkova, V. B. Prakapenka. (2015). "Backbone NxH compounds at high pressures." Journal of Chemical Physics 142(21).
  31. Guo, W. F., L.-S. Wang, Z.-P. Li, M.-R. Xia, F.-M. Gao. (2015). "Urtra-Hard Bonds in P-Carbon Stronger than Diamond." Chinese Physics Letters 32(9): 096201.
  32. Guo, Y. L., W. J. Qiu, X. Z. Ke, P. Huai, C. Cheng, H. Han, C. L. Ren, and Z. Y. Zhu. (2015). "A new phase of ThC at high pressure predicted from a first-principles study." Physics Letters A 379(26-27): 1607-1611.
  33. Habgood, M., I. J. Sugden, A. V. Kazantsev, C. S. Adjiman, and C. C. Pantelides. (2015). "Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures." Journal of Chemical Theory and Computation 11(4): 1957-1969.
  34. Halpegamage, S., P. Ding, X.Q. Gong, M. Batzill. (2015). "Ordered Fe(II)Ti(IV)O-3 Mixed Mono layer Oxide on Rutile TiO2(011)." Acs Nano 9(8): 8627-8636.
  35. Hamlin, J. J. (2015). "Superconductivity in the metallic elements at high pressures." Physica C-Superconductivity and Its Applications 514: 59-76.
  36. Harikrishnan, G., K. Ajith, S. Chandra, M. Valsakumar. (2015). "Evolutionary algorithm based structure search for hard ruthenium carbides." Modelling and Simulation in Materials Science and Engineering 23(8): 085006.
  37. Harikrishnan, G., K.M. Ajitha, S. Chandrab, M.C. Valsakumarc. (2015). "Vibrational spectra of Ruthenium Carbide structures yielded by the structure search employing evolutionary algorithm." Materials Science in Semiconductor Processing 40: 484-490.
  38. Hausbrand, R., G. Cherkashinin, H. Ehrenberg, M.Groting, K. Albe, C. Hess, and W. Jaegermann. (2015). "Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches." Materials Science and Engineering B-Advanced Functional Solid-State Materials 192: 3-25.
  39. Hou, P. G., F. B. Tian, D. Li, Z. L. Zhao, D. F. Duan, H. D. Zhang, X. J. Sha, B. B. Liu, and T. Cui. (2015). "Ab initio study of germanium-hydride compounds under high pressure." Rsc Advances 5(25): 19432-19438.
  40. Hou, P. G., X. S. Zhao, F. B. Tian, D. Li, D. F. Duan, Z. L. Zhao, B. H. Chu, B. B. Liu, and T. Cui. (2015). "High pressure structures and superconductivity of AlH3(H-2) predicted by first principles." Rsc Advances 5(7): 5096-5101.
  41. Huang, X. L., D. Duan, X. Li, F. Li, Y. Huang, G. Wu, Y. Liu, Q. Zhou, B. Liu, and T. Cui. (2015). "High-pressure polymorphism as a step towards high density structures of LiAlH4." Applied Physics Letters 107(4): 041906.
  42. Ishikawa, T., T. Oda, N. Suzuki, and K. Shimizu. (2015). "Review on distorted face-centered cubic phase in yttrium via genetic algorithm." High Pressure Research 35(1): 37-41.
  43. Jaeger, H. M. (2015). "Celebrating Soft Matter's 10th Anniversary: Toward jamming by design." Soft Matter 11(1): 12-27.
  44. Jansen, M. (2015). "Conceptual Inorganic Materials Discovery - A Road Map." Advanced Materials 27(21): 3229-3242.
  45. Jensen, P. B., A. Bialy, D. Blanchard, S. Lysgaard, A. K. Reumert, U. J. Quaade, and T. Vegge. (2015). "Accelerated DFT-Based Design of Materials for Ammonia Storage." Chemistry of Materials 27(13): 4552-4561.
  46. Kaczmarowski, A., et al. (2015). "Genetic algorithm optimization of defect clusters in crystalline materials." Computational Materials Science 98: 234-244.
  47. Kohulak, O., R. Martonak, and E. Tosatti. (2015). "High-pressure structure, decomposition, and superconductivity of MoS2." Physical Review B 91(14): 144113.
  48. Kohlmann H., M. Vasseur, A. Sayede, G. Lefevre, J. M. Sander, S. Doyle, (2015). “Crystal structure and hydrogenation properties of Pd5As.” J. Alloys Compd.
  49. Li, D., F. Tian, B. Chu, D. Duan, X. Sha, Y. Lv, H. Zhang, N. Lu, B. Liu and T. Cui. (2015). "Ab initio structure determination of n-diamond." Scientific Reports 5: 13447.
  50. Li, D. X., A. R. Oganov, X. Dong, X. F. Zhou, Q. Zhu, G. Qian, H. Dong. (2015). "Nitrogen oxides under pressure: stability, ionization, polymerization, and superconductivity." Scientific Reports 5: 16311.
  51. Li, J. and C. Z. Fan (2015). "Novel metastable compounds in the Zr-B system: an ab initio evolutionary study." Physical Chemistry Chemical Physics 17(2): 1180-1188.
  52. Li, R. H., Q. Xie, X. Cheng, D. Li, Y. Li, X. Q. Chen. (2015). "First-principles study of the large-gap three-dimensional topological insulators M3Bi2 (M = Ca, Sr, Ba)." Physical Review B 92(20): 205130.
  53. Li R., Q. Xie, X. Cheng, D. Li, Y. Li, X.-Q. Chen, “First-principles study of the large-gap three-dimensional topological insulators M3Bi2 (M= Ca, Sr, Ba),” Phys. Rev. B, vol. 92, 2015.
  54. Li, X. B., S.-Y. Xie, H. Zheng, W. Q. Tian, H.-B. Sun. (2015). "Boron based two-dimensional crystals: theoretical design, realization proposal and applications." Nanoscale 7(45): 18863-18871.
  55. Li, Y., X. Li, J. Liu, F. Duan, J. Yu . (2015). "In silico prediction and screening of modular crystal structures via a high-throughput genomic approach." Nature Communications 6: 8328.
  56. Li, Y. L., S.-N. Wang, A. R. Oganov, H. Gou, J. S. Smith, and T. A. Strobel. (2015). "Investigation of exotic stable calcium carbides using theory and experiment." Nature Communications 6: 6974.
  57. Lin, Y. Z., T. A. Strobel, R. E. Cohen. (2015). "Structural diversity in lithium carbides." Physical Review B 92(21): 214106.
  58. Liu, D. Y., X. Dai, X. Wen, G. Qin, and X. Meng. (2015). "Predictions on the compositions, structures, and mechanical properties of intermediate phases in binary Mg-X (X = Sn, Y, Sc, Ag) alloys." Computational Materials Science 106: 180-187.
  59. Liu, Y., A. R. Oganov, S. N. Wang, Q. Zhu, X. Dong, and G. Kresse. (2015). "Prediction of new thermodynamically stable aluminum oxides." Scientific Reports 5: 214106.
  60. Liu, Y. X., D. Duan, X. Huang, F. Tian, D. Li, X. Sha, C. Wang, H. Zhang, T. Yang, B. Liu, and T. Cui. (2015). "Structures and Properties of Osmium Hydrides under Pressure from First Principle Calculation." Journal of Physical Chemistry C 119(28): 15905-15911.
  61. Liu, Y. X., D. Duan, F. Tian, H. Liu, C. Wang, X. Huang, D. Li, Y. Ma, B. Liu, T. Cui. (2015). "Pressure-Induced Structures and Properties in Indium Hydrides." Inorganic Chemistry 54(20): 9924-9928.
  62. Liu, Y. X., D. Duan, F. Tian, C. Wang, G. Wu, Y. Ma, H. Yu, D. Li, B. Liu, T. Cui. (2015). "Prediction of stoichiometric PoHn compounds: crystal structures and properties." Rsc Advances 5(125): 103445-103450.
  63. Liu, Y. X., X. Huang, D. Duan, F. Tian, H. Liu, D. Li, Z. Zhao, X. Sha, H. Yu, H. Zhang, B. Liu, and T. Cui. (2015). "First-principles study on the structural and electronic properties of metallic HfH2 under pressure." Scientific Reports 5: 11381.
  64. S. S. Lobanov, Q. Zhu, N. Holtgrewe, C. Prescher, V. B. Prakapenka, A. R. Oganov, “Stable magnesium peroxide at high pressure,” Sci. Rep., vol. 5, 13582, 2015.
  65. Ludeker, D. and G. Brunklaus (2015). "NMR crystallography of ezetimibe co-crystals." Solid State Nuclear Magnetic Resonance 65: 29-40.
  66. Ma, R., V. Sharma, A. F. Baldwin, M. Tefferi, I. Offenbach, M. Cakmak, R. Weiss, Y. Cao, R. Ramprasad, and G. A. Sotzing. (2015). "Rational design and synthesis of polythioureas as capacitor dielectrics." Journal of Materials Chemistry A 3(28): 14845-14852.
  67. A. J. Mannix, X.-F. Zhou, B. Kiraly, J. D. Wood, D. Alducin, B. D. Myers, X. Liu, B. L. Fisher, U. Santiago, J. R. Guest, M. J. Yacaman, A. Ponce, A. R. Oganov, M. C. Hersam, N. P. Guisinger, “Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs,” Science, vol. 350, 1513, 2015.
  68. Marques, M., A. Morales-García, J. M. Menéndez, V. G. Baonza, J. M. Recio. (2015). "A novel crystalline SiCO compound." Physical Chemistry Chemical Physics 17(38): 25055-25060.
  69. Marson, R. L., T.D. Nguyen, S.C. Glotzer. (2015). "Rational design of nanomaterials from assembly and reconfigurability of polymer-tethered nanoparticles." Mrs Communications 5(3): 397-406.
  70. Mlinar, V. (2015). "Utilization of inverse approach in the design of materials over nano- to macro-scale." Annalen Der Physik 527(3-4): 187-204.
  71. Mohn, C. E. and W. Kob (2015). "Predicting complex mineral structures using genetic algorithms." Journal of Physics-Condensed Matter 27(42): 425201.
  72. Mukherjee, D., B. Sahoo, K. Joshi, S. C. Gupta. (2015). "High pressure phase transition in Zr-Ni binary system: A first principle study." Journal of Alloys and Compounds 648: 951-957.
  73. Naghavi, S. S., Y. Crespo, R. Martonak, and E. Tosatti. (2015). "High-pressure layered structure of carbon disulfide." Physical Review B 91(22): 224108.
  74. Neumann, M. A., J. van de Streek, F. P. A. Fabbiani, P. Hidber, and O. Grassmann. (2015). "Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening." Nature Communications 6: 7793.
  75. Nicholls, R. J., N. Ni, S. Lozano-Perez, A. London, D. W. McComb, P. D. Nellist, C. R. M. Grovenor, C. J. Pickard, J. R. Yates. (2015). "Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces." Advanced Engineering Materials 17(2): 211-215.
  76. Niu, H. Y., A. R. Oganov, X. Q. Chen, D. Z. Li. (2015). "Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures." Scientific Reports 5: 18347.
  77. Ochoa-Calle, A. J., C. M. Zicovich-Wilson, R. Hernández-Lamoneda, and A. Ramírez-Solís. (2015). "Understanding the epsilon and zeta High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis." Journal of Chemical Theory and Computation 11(3): 1195-1205.
  78. Ochoa-Calle, A. J., C.M. Zicovich-Wilson, A. Ramírez-Solís. (2015). "Solid oxygen zeta phase and its transition from epsilon phase at extremely high pressure: A first-principles analysis." Physical Review B 92(8): 085148.
  79. T. Pavloudis, M. Zervos, P. Komninou, J. Kioseoglou, “Ab-initio electronic structure calculations and properties of [SixSn1−x]3N4 ternary nitrides,” Thin Solid Films, 2015.
  80. Peng, F., Y. Han, H. Liu, Y. Yao. (2015). "Exotic stable cesium polynitrides at high pressure." Scientific Reports 5: 16902.
  81. Peng, F., Y. Yao, H. Liu, Y. Ma. (2015). "Crystalline LiN5 Predicted from First-Principles as a Possible High-Energy Material." Journal of Physical Chemistry Letters 6(12): 2363-2366.
  82. Pietrucci, F. and R. Martonak (2015). "Systematic comparison of crystalline and amorphous phases: Charting the landscape of water structures and transformations." Journal of Chemical Physics 142(10): 104704.
  83. Plasienka, D., P. Cifra, R. Martoňák. (2015). "Structural transformation between long and short-chain form of liquid sulfur from ab initio molecular dynamics." Journal of Chemical Physics 142(15): 154502.
  84. Plasienka, D. and R. Martonak (2015). "Transformation pathways in high-pressure solid nitrogen: From molecular N-2 to polymeric cg-N." Journal of Chemical Physics 142(9): 094505.
  85. Rakitin, M. S., A. R. Oganov, H. Niu, M. M. D. Esfahani, X.-F. Zhou, G.-R. Qiana and V. L. Solozhenkof. (2015). "A novel phase of beryllium fluoride at high pressure." Physical Chemistry Chemical Physics 17(39): 26283-26288.
  86. Revard B. C., W. W. Tipton, and R. G. Hennig, “Structure and Stability Prediction of Compounds with Evolutionary Algorithms,” in Prediction and Calculation of Crystal Structures: Methods and Applications, vol. 345, pp. 181–222, 2014.
  87. Sahoo, B. D., K. D. Joshi, and S. C. Gupta. (2015). "Prediction of new high pressure structural sequence in thorium carbide: A first principles study." Journal of Applied Physics 117(18): 185903.
  88. Schebarchov, D. and D. J. Wales (2015). "Quasi-combinatorial energy landscapes for nanoalloy structure optimisation." Physical Chemistry Chemical Physics 17(42): 28331-28338.
  89. Schon, J. C. (2015). On the way to a theory of solid state synthesis: issues and open questions. Proceedings of the 240 Conference: Science's Great Challenges. A. R. Dinner. 157: 125-134.
  90. Sha, X. J., F. Tian, D. Li, D. Duan, B. Chu, Y. Liu, B. Liu, and T. Cui. (2015). "Ab initio investigation of CaO-ZnO alloys under high pressure." Scientific Reports 5: 11003.
  91. Shamp, A., P. Saitta, and E. Zurek. (2015). "Theoretical predictions of novel potassium chloride phases under pressure." Physical Chemistry Chemical Physics 17(18): 12265-12272.
  92. Shao, Y. F., R. Pang, X. Shi. (2015). "Stability of Two-Dimensional Iron Carbides Suspended across Graphene Pores: First-Principles Particle Swarm Optimization." Journal of Physical Chemistry C 119(40): 22954-22960.
  93. Sharma, H., V. Sharma, and H. Tran Doan. (2015). "Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation." Physical Chemistry Chemical Physics 17(27): 18146-18151.
  94. Sharma, H. N., V. Sharma, A. B. Mhadeshwar, and R. Ramprasad. (2015). "Why Pt Survives but Pd Suffers From SOx Poisoning?" Journal of Physical Chemistry Letters 6(7): 1140-1148.
  95. Shen, Y. Q., A. R. Oganov, G. R. Qian, J. Zhang, H. F. Dong, Q. Zhu, Z. H. Zhou. (2015). "Novel lithium-nitrogen compounds at ambient and high pressures." Scientific Reports 5: 14204.
  96. Sahoo B. D., K. D. Joshi, and S. C. Gupta, “Prediction of new high pressure structural sequence in thorium carbide: A first principles study,” J. Appl. Phys., vol. 117, 2015.
  97. Singh, M. K. and V. S. Tiwari (2015). "Uncovering the Mode of Action of Solvent and Additive Controlled Crystallization of Urea Crystal: A Molecular-Scale Study." Crystal Growth & Design 15(7): 3220-3234.
  98. Steele, B. A. and Oleynik, II (2015). "New phase of ammonium nitrate: A monoclinic distortion of AN-IV." Journal of Chemical Physics 143(23): 234705.
  99. Sun, M., Y. H. Yin, and Z. K. Pang. (2015). "Predicted new structures of polymeric nitrogen under 100-600 GPa." Computational Materials Science 98: 399-404.
  100. Sun, W. W., Y. Li, L. Zhu, Y. Ma, I. Di Marco, B. Johanssonab and P. Korzhavyia. (2015). "Gluing together metallic and covalent layers to form Ru2C under ambient conditions." Physical Chemistry Chemical Physics 17(15): 9730-9736.
  101. Supady, A., V. Blum, C. Baldauf . (2015). "First-Principles Molecular Structure Search with a Genetic Algorithm." Journal of Chemical Information and Modeling 55(11): 2338-2348.
  102. Torabi, A., C. Murli, Y. Song, V.N. Staroverov. (2015). "Polymorphic transitions of diborane at sub- and near-megabar pressures." Scientific Reports 5: 13929.
  103. Trimarchi, G., X. Zhang, M. J. DeVries Vermeer, J. Cantwell, K. R. Poeppelmeier, and A. Zunger. (2015). "Emergence of a few distinct structures from a single formal structure type during high-throughput screening for stable compounds: The case of RbCuS and RbCuSe." Physical Review B 92(16): 165103.
  104. Vallejo, E. and D. Olguin (2015). "New metastable phases in a trititanium pentoxide compound." Materials Research Express 2(12): 126101.
  105. Wang J., N. Umezawa, H. Hosono, “Mixed Valence Tin Oxides as Novel van der Waals Materials: Theoretical Predictions and Potential Applications,” Adv. Energy Mater., 2015.
  106. Wang, Y. C., F. Tian, Y. Lv, D. Li, D. Duan, X. Sha, Y. Liu, Z. Zhao, T. Yang, B. Liu. (2015). "Crystal structures and properties of nitrogen oxides under high pressure." Rsc Advances 5(125): 103373-103379.
  107. Wang, Y. C., H. Wang, J. S. Tse, T. Iitaka, and Y. Ma. (2015). "Structural morphologies of high-pressure polymorphs of strontium hydrides." Physical Chemistry Chemical Physics 17(29): 19379-19385.
  108. Wang, Z. H., X.-F. Zhou, X. Zhang, Q. Zhu, H. Dong, M. Zhao, and A. R. Oganov. (2015). "Phagraphene: A Low-Energy Graphene Allotrope Composed of 5-6-7 Carbon Rings with Distorted Dirac Cones." Nano Letters 15(9): 6182-6186.
  109. Ward, L., K. Michel, C. Wolverton. (2015). "Three new crystal structures in the Na-Pb system: solving structures without additional experimental input." Acta Crystallographica a-Foundation and Advances 71: 542-548.
  110. Welchman, E. and T. Thonhauser (2015). "Lowering the hydrogen desorption temperature of NH3BH3 through B-group substitutions." Journal of Materials Chemistry A 3(36): 18528-18534.
  111. Wilken, S., M.Z. Miskin, H.M. Jaeger . (2015). "Optimizing a reconfigurable material via evolutionary computation." Physical Review E 92(2): 022212.
  112. Xie, C. W., A. R. Oganov, D. Dong, N. Liu, D. Li, T. T. Debela. (2015). "Rational design of inorganic dielectric materials with expected permittivity." Scientific Reports 5: 16769.
  113. Xing, M. J., B. Li, Z. Yu, Q. Chen . (2015). "C2/m-carbon: structural, mechanical, and electronic properties." Journal of Materials Science 50(21): 7104-7114.
  114. Xu, C. S., B. Xu, Y. R. Yang, H. F. Dong, A. R. Oganov, S. Y. Wang, W. H. Duan, B. L. Gu, and L. Bellaiche. (2015). "Prediction of a stable post-post-perovskite structure from first principles." Physical Review B 91(2): 020101(R).
  115. Xu, N., J.-F. Li, B.-L. Huang, and B.-L. Wang. (2015). "Low-temperature phase transformation from nanotube to sp(3) superhard carbon phase." Chinese Physics B 24(6), 6102.
  116. Xu, N., J. Li, B. Huang, B. Wang and X. Wan. (2015). "Ab initio models for polycrystalline diamond constructed from cold compressed disordered graphite.". Materials Research Express, 2(4), 045601.
  117. Yang, L. M., M. Dornfeld, T. Frauenheima and E. Ganzb. (2015). "Glitter in a 2D monolayer." Physical Chemistry Chemical Physics 17(39): 26036-26042.
  118. Yang, L. M., T. Frauenheim, and E. Ganz. (2015). "The new dimension of silver." Physical Chemistry Chemical Physics 17(30): 19695-19699.
  119. Yang, L. M., I. A. Popov, T. Frauenheim, A. I. Boldyrev, T. Heine, V. Bačić, E. Ganz. (2015). "Revealing unusual chemical bonding in planar hyper-coordinate Ni2Ge and quasi-planar Ni2Si two-dimensional crystals." Physical Chemistry Chemical Physics 17(39): 26043-26048.
  120. Yee, C. H., T. Birol and G. Kotliar. (2015). "Guided design of copper oxysulfide superconductors.". EPL (Europhysics Letters), 111(1), 17002.
  121. Yu, R. Z., H. Hojo, T. Watanuki, M. Mizumaki, T. Mizokawa, K. Oka, H. Kim, A. Machida, K. Sakaki, Y. Nakamura. (2015). "Melting of Pb Charge Glass and Simultaneous Pb-Cr Charge Transfer in PbCrO3 as the Origin of Volume Collapse." Journal of the American Chemical Society 137(39): 12719-12728.
  122. Yu, S. Y., X. Jia, G. Frapper, D. Li, A. R. Oganov, Q. Zeng, L. Zhang. (2015). "Pressure-driven formation and stabilization of superconductive chromium hydrides." Scientific Reports 5: 17764.
  123. Yu, S. Y., Q. F. Zeng, A. R. Oganov, G. Frapper, and L. T. Zhang. (2015). "Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study." Physical Chemistry Chemical Physics 17(17): 11763-11769.
  124. X. Yu, A. R. Oganov, I. A. Popov, and A. I. Boldyrev, “d-AO spherical aromaticity in Ce6O8,” J. Comput. Chem., vol. 1361413, 2015.
  125. Zeiringer, I., X. Cheng, X.-Q. Chen, E. Bauer, G. Giester, P. Franz Rogl. (2015). "Crystal structures and constitution of the binary system iridium-boron." Science China-Materials 58(8): 649-668.
  126. Zeng, Z. D., Q. Zeng, N. Liu, A. R. Oganov, Q. Zeng, Y. Cui, and W. L. Mao. (2015). "A Novel Phase of Li15Si4 Synthesized under Pressure." Advanced Energy Materials 5(12).
  127. Zhai, J. H., Wan, A.; Wu, W. (2015). "A review on the structure of cold-compressed graphite phase." Modern Physics Letters B 29(Supplement 1), 1530011.
  128. Zhang, H. D., X. L. Jin, Y. Z. Lv, Q. Zhuang, Y. X. Liu, Q. Q. Lv, K. Bao, D. Li, B. B. Liu, and T. Cui. (2015). "High-temperature Superconductivity in compressed Solid Silane." Scientific Reports 5.
  129. Zhang, H. D., X. Jin, Y. Lv, Q. Zhuang, Y. Liu, Q. Lv, D. Li, K. Bao, B. Liu, T. Cui. (2015). "A novel stable hydrogen-rich SnH8 under high pressure." Rsc Advances 5(130): 107637-107641.
  130. Zhang, H. D., X. Jin, Y. Lv, Q. Zhuang, Q. Lv, Y. Liu, K. Bao, D. Li, B. Liu, T. Cui. (2015). "Investigation of stable germane structures under high-pressure." Physical Chemistry Chemical Physics 17(41): 27630-27635.
  131. Zhang, J., A. R. Oganov, X. Li, H. Dong, and Q. Zeng. (2015). "Novel compounds in the Zr-O system, their crystal structures and mechanical properties." Physical Chemistry Chemical Physics 17(26): 17301-17310.
  132. Zhang, J., A. R. Oganov, X. Li, K. H. Xue, Z. Wang, Z., H. Dong. (2015). "Pressure-induced novel compounds in the Hf-O system from first-principles calculations." Physical Review B 92(18): 184104.
  133. Zhang, S. F., X.-K. Chen, J.-X. Fan, and A.-M. Ren. (2015). "Rational design of bio-inspired high-performance ambipolar organic semiconductor materials based on indigo and its derivatives." Organic Electronics 24: 12-25.
  134. Zhang, X. J. and Z. P. Liu (2015). "Variable-Cell Double-Ended Surface Walking Method for Fast Transition State Location of Solid Phase Transitions." Journal of Chemical Theory and Computation 11(10): 4885-4894.
  135. Zhang, X. Z., E. J. Zhao, and Z. J. Wu. (2015). "Prediction of new high pressure phase of TaB3: First-principles." Journal of Alloys and Compounds 632: 37-43.
  136. Zhao, Z. L., K. Bao, D. F. Duan, F. B. Tian, Y. P. Huang, H. Y. Yu, Y. X. Liu, B. B. Liu, and T. Cui. (2015). "The low coordination number of nitrogen in hard tungsten nitrides: a first-principles study." Physical Chemistry Chemical Physics 17(20): 13397-13402.
  137. Zhao, Z. L., K. Bao, F. Tian, D. Duan, B. Liua and T. Cui. (2015). "Phase diagram, mechanical properties, and electronic structure of Nb-N compounds under pressure." Physical Chemistry Chemical Physics 17(35): 22837-22845.
  138. Zheng B., M. Zhang, S. Chang, Y. Zhao, H.-G. Luo. (2015). “Shear-induced Structural Transformation for Tetragonal BC4,” J. Phys. Chem. C, 120(1), 581-586.
  139. Zhou, D. W., C. Y. Pu, C. Z. He, F. W. Zhang, C. Lu, and G. Bao. (2015). "Pressure-induced phase transition of BiOF: novel two-dimensional layered structures." Physical Chemistry Chemical Physics 17(6): 4434-4440.
  140. Zhu, L. G., J. Zhou, Z. L. Guo, and Z. M. Sun. (2015). "Realization of a reversible switching in TaO2 polymorphs via Peierls distortion for resistance random access memory." Applied Physics Letters 106(9), 091903.
  141. Zhu, Q., A. R. Oganov, A. O. Lyakhov, and X. Yu. (2015). "Generalized evolutionary metadynamics for sampling the energy landscapes and its applications." Physical Review B 92(2): 024106.
  142. Zhu, Q., A. R. Oganov, and Q. F. Zeng. (2015). "Formation of Stoichiometric CsFn Compounds." Scientific Reports 5: 7875.
  143. Zurek, E. and W. Grochala (2015). "Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on." Physical Chemistry Chemical Physics 17(5): 2917-2934.


  1. B. H. Chu, D. Li, K. Bao, F. B. Tian, D. F. Duan, X. J. Sha, P. G. Hou, Y. X. Liu, H . D. Zhang, B. B. Liu, and T. Cui, “The crystal structure of IrB2: a first-principle calculation,” Rsc Adv., vol. 4, pp. 63442–63446, 2014.
  2. K. Kotmool, T. Kaewmaraya, S. Chakraborty, J. Anversa, T. Bovornratanaraks, W. Luo, H. Y. Gou, P. C. Piquini, T. W. Kang, H. K. Mao, and R. Ahuja, “Revealing an unusual transparent phase of superhard iron tetraboride under high pressure,” Proc. Natl. Acad. Sci. U. S. A., vol. 111, pp. 17050–17053, 2014.
  3. X. Y. Meng, D. Y. Liu, X. F. Dai, H. J. Pan, X. H. Wen, L. Zuo, and G. W. Qin, “Novel stable hard transparent conductors in TiO2-TiC system: Design materials from scratch,” Sci. Rep., vol. 4, 7503, 2014.
  4. R.Trivedi, K. Dhaka, and D. Bandyopadhyay, “Study of electronic properties, stabilities and magnetic quenching of molybdenum-doped germanium clusters: a density functional investigation,” Rsc Adv., vol. 4, pp. 64825–64834, 2014.
  5. Q. G. Wang, A. R. Oganov, Q. Zhu, and X. F. Zhou, “New Reconstructions of the (110) Surface of Rutile TiO2 Predicted by an Evolutionary Method,” Phys. Rev. Lett., vol. 113, 2014.
  6. Z. G. Zhang, H. Y. Liu, and M. Zhang, “Superhard sp(3) carbon allotrope: Ab initio calculations,” Epl, vol. 108, 2014.
  7. B. H. Chu, D. Li, K. Bao, F. B. Tian, D. F. Duan, X. J. Sha, P. G. Hou, Y. X. Liu, H. D. Zhang, B. B. Liu, and T. Cui, “Ultrahard boron-rich tantalum boride: Monoclinic TaB4,” J. Alloys Compd., vol. 617, pp. 660–664, 2014.
  8. D. F. Duan, Y. X. Liu, F. B. Tian, D. Li, X. L. Huang, Z. L. Zhao, H. Y. Yu, B. B. Liu, W. J. Tian, and T. Cui, “Pressure-induced metallization of dense (H2S)(2)H-2 with high-T-c superconductivity,” Sci. Rep., vol. 4, 6968, 2014.
  9. C. Z. Fan, Y. Jin, J. Li, and X. Dong, “A Novel Stable Binary BeB2 phase,” Sci. Rep., vol. 4, 6993, 2014.
  10. C. Z. Fan, J. Li, and L. M. Wang, “Phase transitions, mechanical properties and electronic structures of novel boron phases under high-pressure: A first-principles study,” Sci. Rep., vol. 4, 6786, 2014.
  11. Z. X. Fang, J. Lin, R. Liu, P. Liu, Y. Li, X. Huang, K. N. Ding, L. X. Ning, and Y. F. Zhang, “Computational design of inorganic nonlinear optical crystals based on a genetic algorithm,” Crystengcomm, vol. 16, pp. 10569–10580, 2014.
  12. Z. M. Feng, C. S. Kim, A. Vijh, M. Armand, K. H. Bevan, and K. Zaghib, “Unravelling the role of Li2S2 in lithium-sulfur batteries: A first principles study of its energetic and electronic properties,” J. Power Sources, vol. 272, pp. 518–521, 2014.
  13. J. Li, X. Dong, Y. Jin, and C. Z. Fan, “Mechanical properties, electronic properties and phase stability of Mg under pressure: A first-principles study,” Int. J. Mod. Phys. B, vol. 28, 2014.
  14. Y. F. Li and A. Selloni, “Mosaic Texture and Double c-Axis Periodicity of beta-NiOOH: Insights from First-Principles and Genetic Algorithm Calculations,” J. Phys. Chem. Lett., vol. 5, pp. 3981–3985, 2014.
  15. Y. L. Li, R. Ahuja, and H. Q. Lin, “Structural phase transition and metallization in compressed SrC2,” Chinese Sci. Bull., vol. 59, pp. 5269–5271, 2014.
  16. Y. M. Liu, M. C. Lu, and M. Zhang, “First-principles study of a novel superhard sp(3) carbon allotrope,” Phys. Lett. A, vol. 378, pp. 3326–3330, 2014.
  17. G. S. Manyali, R. Warmbier, and A. Quandt, “First-principles studies of the structural, electronic and optical properties of dinitrides CN2, SiN2 and GeN2,” Comput. Mater. Sci., vol. 95, pp. 706–711, 2014.
  18. B. D. Sahoo, K. D. Joshi, and S. C. Gupta, “Structural, elastic, and lattice dynamic stability of yttrium selenide (YSe) under pressure: A first principle study,” J. Appl. Phys., vol. 116, 2014.
  19. F. B. Tian, D. Li, D. F. Duan, C. B. Chen, Z. He, X. J. Sha, Z. L. Zhao, B. B. Liu, and T. Cui, “A theoretical investigation on phase transition and dissociation of ammonium bromide under high pressure,” Chinese Sci. Bull., vol. 59, pp. 5272–5277, 2014.
  20. X. Wang, X. Y. Cheng, Y. T. Zhang, R. H. Li, W. W. Xing, P. C. Zhang, and X. Q. Chen, “First-principles study of ground-state properties of U2Mo,” Phys. Chem. Chem. Phys., vol. 16, pp. 26974–26982, 2014.
  21. S. Y. Yu, Q. F. Zeng, A. R. Oganov, C. H. Hu, G. Frapper, and L. T. Zhang, “Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system,” Aip Adv., vol. 4, 2014.
  22. X. X. Yu, C. R. Weinberger, and G. B. Thompson, “Ab initio investigations of the phase stability in tantalum carbides,” Acta Mater., vol. 80, pp. 341–349, 2014.
  23. J. Zhang, Q. F. Zeng, A. R. Oganov, D. Dong, and Y. F. Liu, “High throughput exploration of ZrxSi1_O-x(2) dielectrics by evolutionary first-principles approaches,” Phys. Lett. A, vol. 378, pp. 3549–3553, 2014.
  24. X. F. Zhou, A. R. Oganov, X. Shao, Q. Zhu, and H. T. Wang, “Unexpected Reconstruction of the alpha-Boron (111) Surface,” Phys. Rev. Lett., vol. 113, 2014.
  25. Q. Zhu, V. Sharma, A. R. Oganov, and R. Ramprasad, “Predicting polymeric crystal structures by evolutionary algorithms,” J. Chem. Phys., vol. 141, 2014.
  26. C. Xie, Q. Zeng, A. R. Oganov, and D. Dong, “Discovering low-permittivity materials: Evolutionary search for MgAl2O4 polymorphs,” Appl. Phys. Lett., vol. 105, p. 22907, 2014.
  27. D.-H. Wang, H.-Y. Zhou, C.-H. Hu, A. R. Oganov, Y. Zhong, and G.-H. Rao, “BaC: a thermodynamically stable layered superconductor,” Phys. Chem. Chem. Phys., vol. 16, pp. 20780–20784, 2014.
  28. Y. X. Liu, D. F. Duan, F. B. Tian, X. L. Huang, D. Li, Z. L. Zhao, X. J. Sha, B. H. Chu, H. D. Zhang, B. B. Liu, and T. Cui, “Crystal structures and properties of the CH4H2 compound under high pressure,” Rsc Adv., vol. 4, pp. 37569–37574, 2014.
  29. D. F. Duan, X. L. Huang, C. B. Chen, F. B. Tian, K. Bao, D. Li, Y. X. Liu, H. Y. Yu, B. B. Liu, and T. Cui, “High pressure superconducting phase of BI3: an ab initio study,” Rsc Adv., vol. 4, pp. 32068–32074, 2014.
  30. C. M. Handley and J. Behler, “Next generation interatomic potentials for condensed systems,” Eur. Phys. J. B, vol. 87, p. 16, 2014.
  31. P. G. Hou, F. B. Tian, D. Li, B. H. Chu, Z. L. Zhao, B. B. Liu, and T. Cui, “High-pressure phase transition of MH3 (M: Er, Ho),” J. Chem. Phys., vol. 141, p. 6, 2014.
  32. M. Hu, J. He, Q. Wang, Q. Huang, D. Yu, Y. Tian, and B. Xu, “Covalent-bonded graphyne polymers with high hardness,” J. Superhard Mater., vol. 36, pp. 257–269, 2014.
  33. G. S. Khaira, J. Qin, G. P. Garner, S. S. Xiong, L. Wan, R. Ruiz, H. M. Jaeger, P. F. Nealey, and J. J. de Pablo, “Evolutionary Optimization of Directed Self-Assembly of Triblock Copolymers on Chemically Patterned Substrates,” ACS Macro Lett., vol. 3, pp. 747–752, 2014.
  34. W. Luzny and W. Czarnecki, “Application of genetic algorithms to model the structure of molecular crystals,” Polimery, vol. 59, pp. 542–548, 2014.
  35. A. Munoz and M. Fuentes-Cabrera, “Theoretical Ab Initio Calculations in Ordered-Vacancy Compounds at High Pressures,” in Pressure-Induced Phase Transitions in Ab2x4 Chalcogenide Compounds, vol. 189, pp. 185–210.
  36. S. S. Naghavi and E. Tosatti, “Crystal structure search and electronic properties of alkali-doped phenanthrene and picene,” Phys. Rev. B, vol. 90, p. 8, 2014.
  37. C. Y. Niu and J. T. Wang, “Three-dimensional three-connected tetragonal BN: Ab initio calculations,” Phys. Lett. A, vol. 378, pp. 2303–2307, 2014.
  38. H. Y. Niu, X. Q. Chen, W. J. Ren, Q. Zhu, A. R. Oganov, D. Z. Li, and Y. Y. Li, “Variable-composition structural optimization and experimental verification of MnB3 and MnB4,” Phys. Chem. Chem. Phys., vol. 16, pp. 15866–15873, 2014.
  39. G. R. Qian, A. O. Lyakhov, Q. Zhu, A. R. Oganov, and X. Dong, “Novel Hydrogen Hydrate Structures under Pressure,” Sci. Rep., vol. 4, p. 5, 5606, 2014.
  40. T. A. Strobel, O. O. Kurakevych, D. Y. Kim, Y. Le Godec, W. Crichton, J. Guignard, N. Guignot, G. D. Cody, and A. R. Oganov, “Synthesis of beta-Mg2C3: A Monoclinic High-Pressure Polymorph of Magnesium Sesquicarbide,” Inorg. Chem., vol. 53, pp. 7020–7027, 2014.
  41. F. B. Tian, D. F. Duan, D. Li, C. B. Chen, X. J. Sha, Z. L. Zhao, B. B. Liu, and T. Cui, “Miscibility and ordered structures of MgO-ZnO alloys under high pressure,” Sci. Rep., vol. 4, 5759, 2014.
  42. M. Xiong, C. Z. Fan, Z. S. Zhao, Q. Q. Wang, J. L. He, D. L. Yu, Z. Y. Liu, B. Xu, and Y. J. Tian, “Novel three-dimensional boron nitride allotropes from compressed nanotube bundles,” J. Mater. Chem. C, vol. 2, pp. 7022–7028, 2014.
  43. Z. L. Zhao, K. Bao, D. F. Duan, X. L. Jin, F. B. Tian, D. Li, B. B. Liu, and T. Cui, “Ideal stoichiometric technetium nitrides under pressure: A first-principles study,” J. Superhard Mater., vol. 36, pp. 288–295, 2014.
  44. Z. Zhao, S. B. Wang, A. R. Oganov, P. C. Chen, Z. X. Liu, and W. D. L. Mao, “Tuning the crystal structure and electronic states of Ag2Se: Structural transitions and metallization under pressure,” Phys. Rev. B, vol. 89, p. 6, 2014.
  45. Q. Zhu, O. D. Feya, S. E. Boulfelfel, and A. R. Oganov, “Metastable host-guest structure of carbon,” J. Superhard Mater., vol. 36, pp. 246–256, 2014.
  46. Y. N. Zhuravlev and V. M. Lisitsyn, “A Study of the Reactivity of Silver Azide Based on Calculations of the Band Properties within the Framework of Density Functional Theory,” Russ. J. Phys. Chem. B, vol. 8, pp. 117–125, 2014.
  47. A. Bouibes and A. Zaoui, “High-pressure polymorphs of ZnCO3: Evolutionary crystal structure prediction,” Sci. Rep., vol. 4, 5172, 2014.
  48. S. E. Boulfelfel, D. Selli, and S. Leoni, “Novel Carbons: Habits and Oddities,” Zeitschrift Fur Anorg. Und Allg. Chemie, vol. 640, pp. 681–688, 2014.
  49. C. B. Chen, F. B. Tian, D. F. Duan, K. Bao, X. L. Jin, B. B. Liu, and T. Cui, “Pressure induced phase transition in MH2 (M = V, Nb),” J. Chem. Phys., vol. 140(11), 114703, 2014.
  50. X. Y. Cheng, X. Q. Chen, D. Z. Li, and Y. Y. Li, “Computational materials discovery: the case of the W-B system,” Acta Crystallogr. Sect. C-Crystal Struct. Commun., vol. 70, pp. 85–U50, 2014.
  51. M. Hu, X. Dong, Y. L. Pan, B. Xu, D. L. Yu, and J. L. He, “A metallic carbon consisting of helical carbon triangle chains,” J. Physics-Condensed Matter, vol. 26, 2014.
  52. S. Jahn and P. M. Kowalski, “Theoretical Approaches to Structure and Spectroscopy of Earth Materials,” in Spectroscopic Methods in Mineralology and Materials Sciences, vol. 78, G. S. Henderson, D. R. Neuville, and R. T. Downs, Eds. 2014, pp. 691–743.
  53. C. Jiang and W. S. Jiang, “Pressure- composition phase diagram of Ti- C from first principles,” Phys. Status Solidi B-Basic Solid State Phys., vol. 251, pp. 533–536, 2014.
  54. S. A. J. Kimber, A. Salamat, S. R. Evans, H. O. Jeschke, K. Muthukumar, M. Tomic, F. Salvat-Pujol, R. Valenti, M. V Kaisheva, I. Zizak, and T. Chatterji, “Giant pressure-induced volume collapse in the pyrite mineral MnS2,” Proc. Natl. Acad. Sci. U. S. A., vol. 111, pp. 5106–5110, 2014.
  55. D. Li, F. B. Tian, D. F. Duan, K. Bao, B. H. Chu, X. J. Sha, B. B. Liu, and T. Cui, “Mechanical and metallic properties of tantalum nitrides from first-principles calculations,” Rsc Adv., vol. 4, pp. 10133–10139, 2014.
  56. J. Li, C. Z. Fan, X. Dong, Y. Jin, and J. L. He, “Theoretical Investigation of the High-Pressure Structure, Phase Transition, and Mechanical and Electronic Properties of Mg3N2,” J. Phys. Chem. C, vol. 118, pp. 10238–10247, 2014.
  57. P. Macchi, “Crystallographic Approaches for the Investigation of Molecular Materials: Structure Property Relationships and Reverse Crystal Engineering,” Chimia (Aarau)., vol. 68, pp. 31–37, 2014.
  58. B. D. Sahoo, K. D. Joshi, and S. C. Gupta, “Pressure effect on elastic, lattice dynamic and superconducting behaviour of yttrium sulfide: A first principle study,” J. Appl. Phys., vol. 115, 2014.
  59. A. Singh, C. Majumder, and P. Sen, “Do Ag-n (up to n=8) clusters retain their identity on graphite? Insights from first-principles calculations including dispersion interactions,” J. Chem. Phys., vol. 140, 164705, 2014.
  60. H. D. Zhang, S. K. Zheng, X. L. Jin, S. Q. Jiang, Z. He, B. B. Liu, and T. Cui, “Crystal structure prediction and hydrogen-bond symmetrization of solid hydrazine under high pressure: a first-principles study,” Acta Crystallogr. Sect. C-Crystal Struct. Commun., vol. 70, pp. 112–117, 2014.
  61. J. Zhang, Z. Zeng, H. Q. Lin, and Y. L. Li, “Pressure-induced planar N-6 rings in potassium azide,” Sci. Rep., vol. 4, 4358, 2014.
  62. Z. L. Zhao, K. Bao, D. Li, D. F. Duan, F. B. Tian, X. L. Jin, C. B. Chen, X. L. Huang, B. B. Liu, and T. Cui, “Nitrogen concentration driving the hardness of rhenium nitrides,” Sci. Rep., vol. 4, 4797, 2014.
  63. R. L. Zhou, B. Y. Qu, J. Dai, and X. C. Zeng, “Unraveling Crystalline Structure of High-Pressure Phase of Silicon Carbonate,” Phys. Rev. X, vol. 4, 011030, 2014.
  64. Z. Zhao, S. Wang, A. R. Oganov, P. Chen, Z. Liu, and W. L. Mao, “Tuning the crystal structure and electronic states of Ag2Se: Structural transitions and metallization under pressure,” Phys. Rev. B, vol. 89, no. 18, p. 180102, 2014.
  65. T. a Strobel, O. O. Kurakevych, D. Y. Kim, Y. Le Godec, W. Crichton, J. Guignard, N. Guignot, G. D. Cody, and A. R. Oganov, “Synthesis of β-Mg2C3: A Monoclinic High-Pressure Polymorph of Magnesium Sesquicarbide.,” Inorg. Chem., vol. 53, no. 13, pp. 7020–7, Jul. 2014.
  66. H. Niu, X.-Q. Chen, W. Ren, Q. Zhu, A. R. Oganov, D. Li, and Y. Li, “Variable-composition structural optimization and experimental verification of MnB3 and MnB4.,” Phys. Chem. Chem. Phys., vol. 16, no. 30, pp. 15866–73, Jul. 2014.
  67. Q. Zhu, V. Sharma, A. R. Oganov, and R. Ramprasad, “Predicting Polymeric Crystal Structures by Evolutionary Algorithms,” pp. 1–9, 2014.
  68. V. S. Baturin, S. V. Lepeshkin, N. L. Matsko, A. R. Oganov, and Y. a. Uspenskii, “Prediction of the atomic structure and stability for the ensemble of silicon nanoclusters passivated by hydrogen,” EPL (Europhysics Lett., vol. 106, no. 3, p. 37002, May 2014.
  69. C. Xie, Q. Zeng, D. Dong, S. Gao, Y. Cai, and A. R. Oganov, “First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4,” Phys. Lett. A, vol. 378, no. 26–27, pp. 1867–1870, May 2014.
  70. Q. An, H. Xiao, W. A. Goddard, and X. Y. Meng, “Stability of NNO and NPO Nanotube Crystals,” J. Phys. Chem. Lett., vol. 5, pp. 485–489, 2014
  71. S. Q. Hao, L. D. Zhao, C. Q. Chen, V. P. Dravid, M. G. Kanatzidis, and C. M. Wolverton, “Theoretical Prediction and Experimental Confirmation of Unusual Ternary Ordered Semiconductor Compounds in Sr-Pb-S System,” J. Am. Chem. Soc., vol. 136, pp. 1628–1635, 2014
  72. H. Wang, K. A. LeBlanc, B. Gao, and Y. S. Yao, “Thermodynamic ground state of MgB6 predicted from first principles structure search methods,” J. Chem. Phys., vol. 140, p. 6, 2014
  73. Y. C. Wang and Y. M. Ma, “Perspective: Crystal structure prediction at high pressures,” J. Chem. Phys., vol. 140, p. 11, 2014
  74. A.R. Oganov, A.O. Lyakhov, Q. Zhu., Theory of Superhard Materials., Comprehensive Hard Materials. vol. 3, pp. 59–79, 2014
  75. Y. Xie, Q. Li, A.R. Oganov, and H. Wang., Superconductivity of lithium-doped hydrogen under high pressure., Acta Cryst C. vol. 70, pp. 104–111, 2014
  76. Q.F. Zeng, A.R. Oganov, A.O. Lyakhov, C. Xie, X. Zhang, J. Zhang, Q. Zhu, B. Wei, I. Grigorenko, L. Zhang, and L. Cheng, Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides, Acta Cryst C., vol. 70, pp. 76–84, 2014
  77. X.F Zhou, X. Dong, A.R. Oganov, Q. Zhu, Y. Tian and H.T. Wang, Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions, PRL., vol. 112, art. 085502, 2014
  78. K. Lejaeghere, V. Van Speybroeck, G. Van Oost, and S. Cottenier, “Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals,” Crit. Rev. Solid State Mater. Sci., vol. 39, pp. 1–24, 2014
  79. I. G. Batyrev, D. E. Taylor, G. A. Gazonas, and J. W. McCauley, “Density functional theory and evolution algorithm calculations of elastic properties of AlON,” J. Appl. Phys., vol. 115, 2014
  80. V. Chauhan, A. Singh, C. Majumder, and P. Sen, “Structural, electronic and magnetic properties of binary transition metal aluminum clusters: absence of electronic shell structure,” J. Physics-Condensed Matter, vol. 26, 2014
  81. G. J. Finkelstein, P. K. Dera, S. Jahn, A. R. Oganov, C. M. Holl, Y. Meng, and T. S. Duffy, “Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling,” Am. Mineral., vol. 99, pp. 35–43, 2014
  82. R. Jalem, M. Nakayama, and T. Kasuga, “An efficient rule-based screening approach for discovering fast lithium ion conductors using density functional theory and artificial neural networks,” J. Mater. Chem. A, vol. 2, pp. 720–734, 2014
  83. D. Li, K. Bao, F. B. Tian, X. L. Jin, D. F. Duan, Z. He, B. B. Liu, and T. Cui, “High-pressure close-packed structure of boron,” Rsc Adv., vol. 4, pp. 203–207, 2014
  84. P. Zaleski-Ejgierd, “High-pressure formation and stabilization of binary iridium hydrides,” Phys. Chem. Chem. Phys., vol. 16, pp. 3220–3229, 2014


  1. A. O. Lyakhov, A. R. Oganov, H. T. Stokes, and Q. Zhu, “New developments in evolutionary structure prediction algorithm USPEX,” Comput. Phys. Commun., vol. 184, pp. 1172–1182, 2013
  2. D. Benson, Y. Li, W. Luo, R. Ahuja, G. Svensson, and U. Haussermann, “Lithium and Calcium Carbides with Polymeric Carbon Structures,” Inorg. Chem., vol. 52, pp. 6402–6406, 2013
  3. V. L. Solozhenko and O. O. Kurakevych, “Equilibrium p-T Phase Diagram of Boron: Experimental Study and Thermodynamic Analysis,” Sci. Rep., vol. 3, 2351, 2013
  4. Q. Zhu, D. Y. Jung, A. R. Oganov, C. W. Glass, C. Gatti, and A. O. Lyakhov, “Stability of xenon oxides at high pressures,” Nat. Chem., vol. 5, pp. 61–65, 2013
  5. Q. Zhu, A. R. Oganov, and A. O. Lyakhov, “Novel stable compounds in the Mg-O system under high pressure,” Phys. Chem. Chem. Phys., vol. 15, pp. 7696–7700, 2013
  6. H. Xiao, Q. An, W. A. Goddard III, W.-G. Liu, and S. V Zybin, “Formation of the -N(NO)N(NO)- polymer at high pressure and stabilization at ambient conditions,” Proc. Natl. Acad. Sci. U. S. A., vol. 110, pp. 5321–5325, 2013
  7. T. Scheler, M. Marques, Z. Konopkova, C. L. Guillaume, R. T. Howie, and E. Gregoryanz, “High-Pressure Synthesis and Characterization of Iridium Trihydride,” Phys. Rev. Lett., vol. 111, p. 5, 2013
  8. G.-R. Qian, X. Dong, X.-F. Zhou, Y. Tian, A. R. Oganov, and H.-T. Wang, “Variable cell nudged elastic band method for studying solid-solid structural phase transitions,” Comput. Phys. Commun., vol. 184, pp. 2111–2118, 2013
  9. S. M. Sichkar and V. N. Antonov, “Electronic structure, phonon spectra and electron-phonon interaction in ScB2,” Low Temp. Phys., vol. 39, pp. 595–601, 2013
  10. M. Zhang, H. Liu, Y. Du, X. Zhang, Y. Wang, and Q. Li, “Orthorhombic C32: a novel superhard sp(3) carbon allotrope,” Phys. Chem. Chem. Phys., vol. 15, pp. 14120–14125, 2013
  11. C. Gatti, “Challenging chemical concepts through charge density of molecules and crystals,” Phys. Scr., vol. 87, 048102, 2013
  12. X. Cheng, W. Zhang, X.-Q. Chen, H. Niu, P. Liu, K. Du, G. Liu, D. Li, H.-M. Cheng, H. Ye, and Y. Li, “Interstitial-boron solution strengthened WB3+x,” Appl. Phys. Lett., vol. 103, 171903, 2013
  13. D. Selli, I. Baburin, S. Leoni, Z. Zhu, D. Tomanek, and G. Seifert, “Theoretical investigation of the electronic structure and quantum transport in the graphene-C(111) diamond surface system,” J. Physics-Condensed Matter, vol. 25, 435302, 2013
  14. S. Merlino, “X-ray diffraction and the development of the mineral crystal chemistry,” Rend. Lincei-Scienze Fis. E Nat., vol. 24, pp. S33–S46, 2013
  15. H.-R. Liu, J.-H. Yang, Y.-Y. Zhang, S. Chen, A. Walsh, H. Xiang, X. Gong, and S.-H. Wei, “Prediction of (TiO2)(x)(Cu2O)(y) alloys for efficient photoelectrochemical water splitting,” Phys. Chem. Chem. Phys., vol. 15, pp. 1778–1781, 2013
  16. J.-P. Brog, C.-L. Chanez, A. Crochet, and K. M. Fromm, “Polymorphism, what it is and how to identify it: a systematic review,” Rsc Adv., vol. 3, pp. 16905–16931, 2013
  17. C. He, L. Sun, C. Zhang, and J. Zhong, “Two viable three-dimensional carbon semiconductors with an entirely sp(2) configuration,” Phys. Chem. Chem. Phys., vol. 15, pp. 680–684, 2013
  18. M. Hu, Z. Zhao, F. Tian, A. R. Oganov, Q. Wang, M. Xiong, C. Fan, B. Wen, J. He, D. Yu, H.-T. Wang, B. Xu, and Y. Tian, “Compressed carbon nanotubes: A family of new multifunctional carbon allotropes,” Sci. Rep., vol. 3, 1331, 2013
  19. C. Lin, W. Cheng, Z. Luo, and G. Chai, “Evolutionary search for BiInS3 crystal structure and predicting its second-order nonlinear optical property,” J. Solid State Chem., vol. 199, pp. 78–83, 2013
  20. M. L. Fullarton, M. J. Qin, M. Robinson, N. A. Marks, D. J. M. King, E. Y. Kuo, G. R. Lumpkin, and S. C. Middleburgh, “Structure, properties and formation of PuCrO3 and PuAlO3 of relevance to doped nuclear fuels,” J. Mater. Chem. A, vol. 1, pp. 14633–14640, 2013
  21. F. Bachhuber, J. Rothballer, T. Sohnel, and R. Weihrich, “Phase stabilities at a glance: Stability diagrams of nickel dipnictides,” J. Chem. Phys., vol. 139, 214705, 2013
  22. M. Derzsi, A. Hermann, R. Hoffmann, and W. Grochala, “The Close Relationships between the Crystal Structures of MO and MSO4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO4,” Eur. J. Inorg. Chem., vol. 2013, pp. 5094–5102, 2013
  23. M. S. Dyer, C. Collins, D. Hodgeman, P. A. Chater, A. Demont, S. Romani, R. Sayers, M. F. Thomas, J. B. Claridge, G. R. Darling, and M. J. Rosseinsky, “Computationally Assisted Identification of Functional Inorganic Materials,” Science (80-. )., vol. 340, pp. 847–852, 2013
  24. C. Z. Fan, J. Li, M. Hu, Z. S. Zhao, B. Xu, and J. L. He, “A novel layer-structured PtN2: First-principles calculations,” J. Superhard Mater., vol. 35, pp. 339–349, 2013
  25. Q. G. Han, W. K. Yang, P. W. Zhu, Q. C. Ban, N. Yan, and Q. Zhang, “Design and performance of tapered cubic anvil used for achieving higher pressure and larger sample cell,” Rev. Sci. Instrum., vol. 84, 073902, 2013
  26. J. I. Insa, “Reformulating Table Salt Under Pressure,” Science (80-. )., vol. 342, pp. 1459–1460, 2013
  27. S. Jenkins, “Quantum topology phase diagrams for molecules, clusters, and solids,” Int. J. Quantum Chem., vol. 113, pp. 1603–1608, 2013
  28. Y. A. Kvashnina, A. G. Kvashnin, and P. B. Sorokin, “Investigation of new superhard carbon allotropes with promising electronic properties,” J. Appl. Phys., vol. 114, 2013
  29. Y. L. Li, W. Luo, X. J. Chen, Z. Zeng, H. Q. Lin, and R. Ahuja, “Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6,” Sci. Rep., vol. 3, 3331, 2013
  30. M. Z. Miskin and H. M. Jaeger, “Adapting granular materials through artificial evolution,” Nat. Mater., vol. 12, pp. 326–331, 2013
  31. K. Rijpstra, S. Cottenier, M. Waroquier, and V. Van Speybroeck, “Crystal structure prediction for supersaturated AZO: the case of Zn3Al2O6,” Crystengcomm, vol. 15, pp. 10440–10444, 2013
  32. A. Salamat, A. L. Hector, P. Kroll, and P. F. McMillan, “Nitrogen-rich transition metal nitrides,” Coord. Chem. Rev., vol. 257, pp. 2063–2072, 2013
  33. T. Scheler, M. Marques, Z. Konopkova, C. L. Guillaume, R. T. Howie, and E. Gregoryanz, “High-Pressure Synthesis and Characterization of Iridium Trihydride,” Phys. Rev. Lett., vol. 111, p. 5, 215503, 2013
  34. V. Sharma, Q. Zhu, C. C. Wang, G. Pilania, A. R. Oganov, and R. Ramprasad, “Crystal structure predictions for novel polymeric capacitor dielectrics,” Abstr. Pap. Am. Chem. Soc., vol. 246, 2013
  35. Q. F. Zeng, J. H. Peng, A. R. Oganov, Q. Zhu, C. W. Xie, X. D. Zhang, D. Dong, L. T. Zhang, and L. F. Cheng, “Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure,” Phys. Rev. B, vol. 88(21), 214107, 2013
  36. W. W. Zhang, A. R. Oganov, A. F. Goncharov, Q. Zhu, S. E. Boulfelfel, A. O. Lyakhov, E. Stavrou, M. Somayazulu, V. B. Prakapenka, and Z. Konopkova, “Unexpected Stable Stoichiometries of Sodium Chlorides,” Science (80-. )., vol. 342, pp. 1502–1505, 2013
  37. H.-M. Huang, Y.-L. Li, and Z. Zeng, “Structural, elastic, and electronic properties of compressed ZnP2,” Phys. B-Condensed Matter, vol. 419, pp. 112–115, 2013
  38. Y.-L. Li, W. Luo, Z. Zeng, H.-Q. Lin, H.-K. Mao, and R. Ahuja, “Pressure-induced superconductivity in CaC2,” Proc. Natl. Acad. Sci. U. S. A., vol. 110, pp. 9289–9294, 2013
  39. A. R. Oganov, R. J. Hemley, R. M. Hazen, and A. P. Jones, “Structure, Bonding, and Mineralogy of Carbon at Extreme Conditions,” in Carbon in Earth, vol. 75, R. M. Hazen, A. P. Jones, and J. A. Baross, Eds. 2013, pp. 47–77
  40. C.-H. H. Hu, A. R. Oganov, Q. Zhu, G.-R. R. Qian, G. Frapper, A. O. Lyakhov, and H.-Y. Y. Zhou, “Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH,” Phys. Rev. Lett., vol. 110(16), 165504, 2013
  41. Q. Zhu, L. Li, A. R. Oganov, and P. B. Allen, “Evolutionary method for predicting surface reconstructions with variable stoichiometry,” Phys. Rev. B, vol. 87, no. 19, p. 195317, May 2013


  1. Z. G. Bazhanova, A. R. Oganov, and O. Gianola, “Fe-C and Fe-H systems at pressures of the Earth’s inner core,” Physics-Uspekhi, vol. 55, pp. 489–497, 2012
  2. S. E. Boulfelfel, Q. Zhu, and A. R. Oganov, “Novel sp(3) forms of carbon predicted by evolutionary metadynamics and analysis of their synthesizability using transition path sampling,” J. Superhard Mater., vol. 34, pp. 350–359, 2012
  3. S. E. Boulfelfel, A. R. Oganov, and S. Leoni, “Understanding the nature of ‘superhard graphite’,” Sci. Rep., vol. 2, 471, 2012
  4. Y. Chen, Q.-M. Hu, and R. Yang, “Predicted Suppression of the Superconducting Transition of New High-Pressure Yttrium Phases with Increasing Pressure from First-Principles Calculations,” Phys. Rev. Lett., vol. 109(15), 157004, 2012
  5. X. Huang, D. Li, F. Li, X. Jin, S. Jiang, W. Li, X. Yang, Q. Zhou, B. Zou, Q. Cui, B. Liu, and T. Cui, “Large Volume Collapse during Pressure-Induced Phase Transition in Lithium Amide,” J. Phys. Chem. C, vol. 116, pp. 9744–9749, 2012
  6. R. Jalem, Y. Mochiduki, K. Nobuhara, M. Nakayama, and M. Nogami, “Global minimum structure search in LixCoO2 composition using a hybrid evolutionary algorithm,” Phys. Chem. Chem. Phys., vol. 14, pp. 13095–13100, 2012
  7. Z.-W. Ji, C.-H. Hu, D.-H. Wang, Y. Zhong, J. Yang, W.-Q. Zhang, and H.-Y. Zhou, “Mechanical properties and chemical bonding of the Os-B system: A first-principles study,” Acta Mater., vol. 60, pp. 4208–4217, 2012
  8. D. Li, K. Bao, F. Tian, Z. Zeng, Z. He, B. Liu, and T. Cui, “Lowest enthalpy polymorph of cold-compressed graphite phase,” Phys. Chem. Chem. Phys., vol. 14, pp. 4347–4350, 2012
  9. Z. Li, F. Gao, and Z. Xu, “Strength, hardness, and lattice vibrations of Z-carbon and W-carbon: First-principles calculations,” Phys. Rev. B, vol. 85(14), 141115, 2012
  10. C. Lin, W. Cheng, W. Zhang, H. Zhang, and Z. He, “Structural Predictions and Photophysical Simulations for Materials,” Prog. Chem., vol. 24, pp. 1185–1198, 2012
  11. C.-S. Lin, Z.-Z. Luo, W.-D. Cheng, H. Zhang, and W.-L. Zhang, “Design of SHG materials with mid-infrared transparency based on genetic engineering for Ba(2)BiInA(5) (A = Se, Te),” J. Mater. Chem., vol. 22, pp. 21713–21719, 2012
  12. V. Mlinar, “Role of theory in the design of semiconducting nanostructures,” J. Mater. Chem., vol. 22, pp. 1724–1732, 2012
  13. K. Muthukumar, R. Valenti, and H. O. Jeschke, “Simulation of structural and electronic properties of amorphous tungsten oxycarbides,” New J. Phys., vol. 14(11), 113028, 2012
  14. K. Nakamura, S. Higuchi, and T. Ohnuma, “First-principles investigation of pressure-induced phase transition in LiNbO3,” J. Appl. Phys., vol. 111(3), 033522, 2012
  15. H. Niu, X.-Q. Chen, S. Wang, D. Li, W. L. Mao, and Y. Li, “Families of Superhard Crystalline Carbon Allotropes Constructed via Cold Compression of Graphite and Nanotubes,” Phys. Rev. Lett., vol. 108(13), 135501, 2012
  16. J. Nylen, S. Konar, P. Lazor, D. Benson, and U. Haussermann, “Structural behavior of the acetylide carbides Li2C2 and CaC2 at high pressure,” J. Chem. Phys., vol. 137(22), 224507, 2012
  17. M. Sassi, B. P. Uberuaga, C. R. Stanek, and N. A. Marks, “Transmutation in (SrF2)-Sr-90: A density functional theory study of phase stability in ZrF2,” Phys. Rev. B, vol. 85, 2012
  18. Y. Shirako, H. Kojitani, A. R. Oganov, K. Fujino, H. Miura, D. Mori, Y. Inaguma, K. Yamaura, and M. Akaogi, “Crystal structure of CaRhO3 polymorph: High-pressure intermediate phase between perovskite and post-perovskite,” Am. Mineral., vol. 97, pp. 159–163, 2012
  19. L.-C. Xu, R.-Z. Wang, L.-M. Liu, Y.-P. Chen, X.-L. Wei, H. Yan, and W.-M. Lau, “Wurtzite-type CuInSe2 for high-performance solar cell absorber: ab initio exploration of the new phase structure,” J. Mater. Chem., vol. 22, pp. 21662–21666, 2012
  20. L.-C. Xu, R.-Z. Wang, and H. Yan, “Order Structures of AlxGa1-xN Alloys: First-Principles Predictions,” J. Phys. Chem. C, vol. 116, pp. 1282–1285, 2012
  21. P. Zaleski-Ejgierd, V. Labet, T. A. Strobel, R. Hoffmann, and N. W. Ashcroft, “WHn under pressure,” J. Physics-Condensed Matter, vol. 24(15), 155701, 2012
  22. C. Zhang, X.-J. Chen, and H.-Q. Lin, “Phase transitions and electron-phonon coupling in platinum hydride,” J. Physics-Condensed Matter, vol. 24(3), 035701, 2012
  23. Z. S. Zhao, X. F. Zhou, M. Hu, D. L. Yu, J. L. He, H. T. Wang, Y. J. Tian, and B. Xu, “High-pressure behaviors of carbon nanotubes,” J. Superhard Mater., vol. 34, pp. 371–385, 2012
  24. Y. Zhong, H.-Y. Zhou, C.-H. Hu, D.-H. Wang, and A. R. Oganov, “Theoretical Studies of High-Pressure Phases, Electronic Structure, and Vibrational Properties of NaNH2,” J. Phys. Chem. C, vol. 116, pp. 8387–8393, 2012
  25. Y. Zhong, H. Zhou, C. Hu, D. Wang, and G. Rao, “Pressure-induced structural transitions of LiNH2: A first-principle study,” J. Alloys Compd., vol. 544, pp. 129–133, 2012
  26. X.-F. Zhou, X. Dong, Z. Zhao, A. R. Oganov, Y. Tian, and H.-T. Wang, “High-pressure phases of NaAlH4 from first principles,” Appl. Phys. Lett., vol. 100(6), 061905, 2012
  27. X.-F. Zhou, A. R. Oganov, G.-R. Qian, and Q. Zhu, “First-Principles Determination of the Structure of Magnesium Borohydride,” Phys. Rev. Lett., vol. 109(24), 245503, 2012
  28. Q. Zhu, A. R. Oganov, C. W. Glass, and H. T. Stokes, “Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications,” Acta Crystallogr. Sect. B-Structural Sci., vol. 68, pp. 215–226, 2012
  29. Q. Zhu, A. R. Oganov, and A. O. Lyakhov, “Evolutionary metadynamics: a novel method to predict crystal structures,” Crystengcomm, vol. 14, pp. 3596–3601, 2012
  30. Q. Zhu, Q. Zeng, and A. R. Oganov, “Systematic search for low-enthalpy sp(3) carbon allotropes using evolutionary metadynamics,” Phys. Rev. B, vol. 85(20), 201407, 2012


  1. Bakri, Z. and A. Zaoui (2011). "Structural and mechanical properties of dolomite rock under high pressure conditions: A first-principles study." Physica Status Solidi B-Basic Solid State Physics 248(8): 1894-1900.
  2. Hu, A. G. and F. Zhang (2011). "A hydronitrogen solid: high pressure ab initio evolutionary structure searches." Journal of Physics-Condensed Matter 23(2): 022203.
  3. Khazaei, M., et al. (2011). "High-pressure phases of hydrogen cyanide: formation of hydrogenated carbon nitride polymers and layers and their electronic properties." Journal of Physics-Condensed Matter 23(40): 405403.
  4. Kurakevych, O. O. and V. L. Solozhenko (2011). "High-pressure route to superhard boron-rich solids." High Pressure Research 31(1): 48-52.
  5. Kurzydlowski, D., et al. (2011). "Freezing in Resonance Structures for Better Packing: XeF2 Becomes (XeF+)(F-) at Large Compression." Inorganic Chemistry 50(8): 3832-3840.
  6. Labet, V., et al. (2011). "Molecular models for WH6 under pressure." New Journal of Chemistry 35(10): 2349-2355.
  7. Le Godec, Y. (2011). "Comparative Review of Theoretical and Experimental Equations of State of Orthorhombic Boron gamma-B-28." Journal of Superhard Materials 33(6): 388-393.
  8. Liu, Z. L., et al. (2011). "Phase transition and thermodynamic properties of Sr under high pressure." Physica B-Condensed Matter 406(23): 4518-4522.
  9. Lyakhov, A. O. and A. R. Oganov (2011). "Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2." Physical Review B 84(9): 092103.
  10. Macchi, P. (2011). "On the Nature of Chemical Bonding in gamma-Boron." Journal of Superhard Materials 33(6): 380-387.
  11. Mattson, W. D. and R. Balu (2011). "Shock-induced behavior of cubic gauche polymeric nitrogen." Physical Review B 83(17): 174105.
  12. Oganov, A. R., et al. (2011). "How Evolutionary Crystal Structure Prediction Works-and Why." Accounts of Chemical Research 44(3): 227-237.
  13. Oganov, A. R., et al. (2011). "The High-Pressure Phase of Boron, gamma-B-28: Disputes and Conclusions of 5 Years after Discovery." Journal of Superhard Materials 33(6): 363-379.
  14. Rousseau, B., et al. (2011). "Exotic high pressure behavior of light alkali metals, lithium and sodium." European Physical Journal B 81(1): 1-14.
  15. Wang, K., et al. (2011). "Ab initio and thermodynamic investigation on the Ca-H system." International Journal of Hydrogen Energy 36(21): 13632-13639.
  16. Wen, X. D., et al. (2011). "Graphane sheets and crystals under pressure." Proceedings of the National Academy of Sciences of the United States of America 108(17): 6833-6837.
  17. Wen, X. D., et al. (2011). "Benzene under High Pressure: a Story of Molecular Crystals Transforming to Saturated Networks, with a Possible Intermediate Metallic Phase." Journal of the American Chemical Society 133(23): 9023-9035.
  18. Zeleski-Ejgierd, P., et al. (2011). "High Pressure Stabilization and Emergent Forms of PbH4." Physical Review Letters 107(3): 037002.
  19. Zhao, Z. S., et al. (2011). "Three Dimensional Carbon-Nanotube Polymers." Acs Nano 5(9): 7226-7234.
  20. Zhao, Z. S., et al. (2011). "Universal Phase Transitions of B1-Structured Stoichiometric Transition Metal Carbides." Inorganic Chemistry 50(19): 9266-9272.
  21. Zhou, X. F., et al. (2011). "Superconducting high-pressure phase of platinum hydride from first principles." Physical Review B 84(5): 054543.
  22. Zhu, Q., et al. (2011). "Denser than diamond: Ab initio search for superdense carbon allotropes." Physical Review B 83(19): 193410.


  1. Ball, P. (2010). "Material witness forever hard." Nature Materials 9(9): 701-701.
  2. Chen, X. Q., et al. (2010). "Polymeric forms of carbon in dense lithium carbide." Journal of Physics-Condensed Matter 22(29): 292201.
  3. Feng, J., et al. (2010). "Double-diamond NaAl via pressure: Understanding structure through Jones zone activation." Journal of Chemical Physics 132(11).
  4. Gao, G. Y., et al. (2010). "High-pressure crystal structures and superconductivity of Stannane (SnH4)." Proceedings of the National Academy of Sciences of the United States of America 107(4): 1317-1320.
  5. Gao, G. Y., et al. (2010). "Dissociation of methane under high pressure." Journal of Chemical Physics 133(14): 144508.
  6. Hafner, J. (2010). "A joint effort with lasting impact." Nature Materials 9(9): 690-692.
  7. Hazen, R. M. and N. Eldredge (2010). "Themes and Variations in Complex Systems." Elements 6(1): 43-46.
  8. Li, Q., et al. (2010). "Predicting New Superhard Phases." Journal of Superhard Materials 32(3): 192-204.
  9. Li, Q. A., et al. (2010). "Superhard and superconducting structures of BC5." Journal of Applied Physics 108(2): 023507.
  10. Li, Y. W., et al. (2010). "Orientationally disordered H-2 in the high-pressure van der Waals compound SiH4(H-2)(2)." Physical Review B 82(6): 064104.
  11. Li, Y. W., et al. (2010). "Superconductivity at similar to 100 K in dense SiH4(H-2)(2) predicted by first principles." Proceedings of the National Academy of Sciences of the United States of America 107(36): 15708-15711.
  12. Li, Y. W. and Y. M. Ma (2010). "Crystal structure and physical properties of OsN: First-principle calculations." Solid State Communications 150(15-16): 759-762.
  13. Li, Z. W., et al. (2010). "Pressure-induced elemental dissociation in zinc chalcogenides." New Journal of Physics 12: 043058.
  14. Lyakhov, A. O., et al. (2010). "How to predict very large and complex crystal structures." Computer Physics Communications 181(9): 1623-1632.
  15. Oganov, A. R. (2010). BORON UNDER PRESSURE: PHASE DIAGRAM AND NOVEL HIGH-PRESSURE PHASE. Boron Rich Solids: Sensors, Ultra High Temperature Ceramics, Thermoelectrics, Armor. N. Orlovskaya and M. Lugovy: 207-225.
  16. Oganov, A. R. and A. O. Lyakhov (2010). "Towards the Theory of Hardness of Materials." Journal of Superhard Materials 32(3): 143-147.
  17. Oganov, A. R., et al. (2010). EVOLUTIONARY CRYSTAL STRUCTURE PREDICTION AND NOVEL HIGH-PRESSURE PHASES. High-Pressure Crystallography: From Fundamental Phenomena to Technological Applications. E. Boldyreva and P. Dera: 293-323.
  18. Oganov, A. R., et al. (2010). Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials. Theoretical and Computational Methods in Mineral Physics: Geophysical Applications. R. Wentzcovitch and L. Stixrude. 71: 271-298.
  19. Oganov, A. R., et al. (2010). "Exotic behavior and crystal structures of calcium under pressure." Proceedings of the National Academy of Sciences of the United States of America 107(17): 7646-7651.
  20. Shao, X. (2010). "Indication of Low-Energy BC5 Structures." Chinese Physics Letters 27(1): 016101.
  21. Tasci, E. S., et al. (2010). "Existence of a stable compound in the Au-Ge alloy system." Physical Review B 81(17): 172202.
  22. Tasci, E. S., et al. (2010). "Liquid structure as a guide for phase stability in the solid state: Discovery of a stable compound in the Au-Si alloy system." Acta Materialia 58(2): 449-456.
  23. Valle, M. and A. R. Oganov (2010). "Crystal fingerprint space - a novel paradigm for studying crystal-structure sets." Acta Crystallographica Section A 66: 507-517.
  24. Wang, H. B., et al. (2010). "Design of Superhard Ternary Compounds under High Pressure: SiC2N4 and Si2CN4." Journal of Physical Chemistry C 114(18): 8609-8613.
  25. Wang, X. L., et al. (2010). "Structural stability of polymeric nitrogen: A first-principles investigation." Journal of Chemical Physics 132(2): 024502.
  26. Wen, X. D., et al. (2010). "Playing the Quantum Chemical Slot Machine: An Exploration of ABX(2) Compounds." Inorganic Chemistry 49(1): 249-260.
  27. Wu, B. R., et al. (2010). "Atomic structure and mechanical properties of BC2N superlattice." Diamond and Related Materials 19(11): 1341-1347.
  28. Xia, Y., et al. (2010). "Novel superhard polymorphs of Be3N2 predicted by first-principles." Computational Materials Science 49: S76-S79.
  29. Xie, Y., et al. (2010). "Novel High Pressure Structures and Superconductivity of CaLi2." Physical Review Letters 104(17): 177005.
  30. Zhang, F. W. and A. R. Oganov (2010). "Iron silicides at pressures of the Earth's inner core." Geophysical Research Letters 37: L02305.
  31. Zhang, L. J., et al. (2010). "High-pressure phase transitions of solid HF, HCl, and HBr: An ab initio evolutionary study." Physical Review B 82(1): 014108.
  32. Zhang, M. G., et al. (2010). "Structural Modifications and Mechanical Properties of Molybdenum Borides from First Principles." Journal of Physical Chemistry C 114(14): 6722-6725.
  33. Zhang, M. G., et al. (2010). "First-Principles Prediction on the High-Pressure Structures of Transition Metal Diborides (TMB2, TM = Sc, Ti, Y, Zr)." Inorganic Chemistry 49(15): 6859-6864.
  34. Zhang, X. W. and A. Zunger (2010). "Altered Reactivity and the Emergence of Ionic Metal Ordered Structures in Li-Cs at High Pressures." Physical Review Letters 104(24): 245501.
  35. Zhang, X. W. and A. Zunger (2010). "Diagrammatic Separation of Different Crystal Structures of A(2)BX(4) Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach." Advanced Functional Materials 20(12): 1944-1952.
  36. Zhang, X. W., et al. (2010). "Structure prediction and targeted synthesis: A new NanN2 diazenide crystalline structure." Journal of Chemical Physics 133(19): 194504.
  37. Zhou, X. F., et al. (2010). "Ab initio study of the formation of transparent carbon under pressure." Physical Review B 82(13): 134126.


  1. Hazen, R. M. (2009). "The emergence of patterning in life's origin and evolution." International Journal of Developmental Biology 53(5-6): 683-692.
  2. Hu, C. H., et al. (2009). "Insulating states of LiBeH3 under extreme compression." Physical Review B 79(13): 134116.
  3. Li, Q., et al. (2009). "Superhard Monoclinic Polymorph of Carbon." Physical Review Letters 102(17): 175506.
  4. Li, Q., et al. (2009). "Rhombohedral superhard structure of BC2N." Journal of Applied Physics 105(5): 053514.
  5. Li, Y. W., et al. (2009). "Twofold Coordinated Ground-State and Eightfold High-Pressure Phases of Heavy Transition Metal Nitrides MN2 (M = Os, Ir, Ru, and Rh)." Inorganic Chemistry 48(20): 9904-9909.
  6. Ma, Y. M., et al. (2009). "Transparent dense sodium." Nature 458(7235): 182-U183.
  7. Ma, Y. M., et al. (2009). "Novel High Pressure Structures of Polymeric Nitrogen." Physical Review Letters 102(6): 065501.
  8. Ma, Y. M., et al. (2009). "Absence of superconductivity in the high-pressure polymorph of MgB2." Physical Review B 79(5): 054101.
  9. Martinez-Canales, M., et al. (2009). "Novel Structures and Superconductivity of Silane under Pressure." Physical Review Letters 102(8): 087005.
  10. Meng, Y. S. and M. E. Arroyo-de Dompablo (2009). "First principles computational materials design for energy storage materials in lithium ion batteries." Energy & Environmental Science 2(6): 589-609.
  11. Oganov, A. R., et al. (2009). "Ionic high-pressure form of elemental boron." Nature 457(7231): 863-867.
  12. Oganov, A. R. and V. L. Solozhenko (2009). "Boron: a Hunt for Superhard Polymorphs." Journal of Superhard Materials 31(5): 285-291.
  13. Oganov, A. R. and M. Valle (2009). "How to quantify energy landscapes of solids." Journal of Chemical Physics 130(10): 104504.
  14. Paszkowicz, W. (2009). "Genetic Algorithms, a Nature-Inspired Tool: Survey of Applications in Materials Science and Related Fields." Materials and Manufacturing Processes 24(2): 174-197.
  15. Pauschenwein, G. J. (2009). "The minimum distance parametrization of crystal lattices." Journal of Physics a-Mathematical and Theoretical 42(35): 355204.
  16. Schonborn, S. E., et al. (2009). "The performance of minima hopping and evolutionary algorithms for cluster structure prediction." Journal of Chemical Physics 130(14): 144108.
  17. Tse, J. S. (2009). "Solid-state chemistry Boron charged under pressure." Nature 457(7231): 800-801.
  18. Vajeeston, P., et al. (2009). "Predicting New Materials for Hydrogen Storage Application." Materials 2(4): 2296-2318.
  19. Wang, H., et al. (2009). "Ultra-incompressible phases of tungsten dinitride predicted from first principles." Physical Review B 79(13): 132109.
  20. Wang, H., et al. (2009). "High-pressure polymorphs of Li2BeH4 predicted by first-principles calculations." Journal of Physics-Condensed Matter 21(38): 385405.
  21. Wen, X. D., et al. (2009). "Tuning of Metal-Metal Bonding by Counterion Size in Hypothetical AeTiO(2) Compounds." Journal of the American Chemical Society 131(41): 14632–14633.
  22. Xu, Y., et al. (2009). "Superconducting high-pressure phase of cesium iodide." Physical Review B 79(14): 144110.
  23. Zurek, E., et al. (2009). "A little bit of lithium does a lot for hydrogen." Proceedings of the National Academy of Sciences of the United States of America 106(42): 17640-17643.


  1. Gao, G. Y., et al. (2008). "Superconducting high pressure phase of germane." Physical Review Letters 101(10): 107002
  2. Hafner, J. (2008). "Ab-initio simulations of materials using VASP: Density-functional theory and beyond." Journal of Computational Chemistry 29(13): 2044-2078
  3. Hector, L. G. and J. F. Herbst (2008). "Density functional theory for hydrogen storage materials: successes and opportunities." Journal of Physics-Condensed Matter 20(6): 064229
  4. Hu, C. H., et al. (2008). "Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations." Journal of Chemical Physics 129(23): 234105
  5. Kotakoski, J. and K. Albe (2008). "First-principles calculations on solid nitrogen: A comparative study of high-pressure phases." Physical Review B 77(14): 144109
  6. Ma, Y. M., et al. (2008). "High-pressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm." Physical Review B 78(1): 014102
  7. Oganov, A. R. and C. W. Glass (2008). "Evolutionary crystal structure prediction as a tool in materials design." Journal of Physics-Condensed Matter 20(6): 064210
  8. Oganov, A. R., et al. (2008). "Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in Earth's lower mantle." Earth and Planetary Science Letters 273(1-2): 38-47
  9. Ono, S., et al. (2008). "High-pressure phase transformations of FeS: Novel phases at conditions of planetary cores." Earth and Planetary Science Letters 272(1-2): 481-487
  10. Pauschenwein, G. J. and G. Kahl (2008). "Clusters, columns, and lamellae-minimum energy configurations in core softened potentials." Soft Matter 4(7): 1396-1399
  11. Solozhenko, V. L., et al. (2008). "On the hardness of a new boron phase, orthorhombic gamma-B-28." Journal of Superhard Materials 30(6): 428-429
  12. Valle, M. and A. R. Oganov (2008). Crystal Structures Classifier for an Evolutionary Algorithm Structure Predictor: 11-18
  13. Woodley, S. M. and R. Catlow (2008). "Crystal structure prediction from first principles." Nature Materials 7(12): 937-946


  1. Cartwright, H. (2007). Development and Uses of Artificial Intelligence in Chemistry. Reviews in Computational Chemistry, Vol 25. K. B. Lipkowitz and T. R. Cundari. 25: 349-389
  2. Ma, Y. M., et al. (2007). "Structure of the metallic zeta-phase of oxygen and isosymmetric nature of the epsilon-zeta phase transition: Ab initio simulations." Physical Review B 76(6): 064101
  3. Martonak, R., et al. (2007). "From four- to six-coordinated silica: Transformation pathways from metadynamics." Physical Review B 76(1): 014120
  4. Martonak, R., et al. (2007). "Crystal structure prediction and simulations of structural transformations: metadynamics and evolutionary algorithms." Phase Transitions 80(4-5): 277-298


  1. S. L. Chaplot and K. R. Rao, “Crystal structure prediction - evolutionary or revolutionary crystallography?,” Curr. Sci., vol. 91, pp. 1448–1450, 2006
  2. C. W. Glass, A. R. Oganov, and N. Hansen, “USPEX - Evolutionary crystal structure prediction,” Comput. Phys. Commun., vol. 175, pp. 713–720, 2006
  3. A. R. Oganov, C. W. Glass, S. Ono. High-pressure phases of CaCO3: crystal structure prediction and experiment. Earth Planet. Sci. Lett. vol. 241, pp. 95-103, 2006
  4. A. R. Oganov, C. W. Glass, Crystal structure prediction using ab initio evolutionary algorithms: principles and applications. J. Chem. Phys. vol. 124, pp. 244704 2006
  5. B. Militzer, R. J. Hemley, Crystallography - Solid oxygen takes shape. Nature vol. 443, pp. 150-151 2006