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

USPEX publications


  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.
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