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Method Papers

Detailed Implementation Papers

The following publication details the implementation of XtalOpt, examining NaH, TiO2, and SrTiO3 as benchmarking cases:

This paper describes the duplicate matching algorithm used by XtalOpt, named XtalComp, which is available as an open-source code and has a public web interface.

New Version Announcements



  1. T. A. Engstrom, N. C. Yoder, V. H. Crespi Crystal chemistry of three-component white dwarfs and neutron star crusts: phase stability, phase stratification, and physical properties Astrophys. J. 18.2 (2016) pp. 183 DOI: 10.3847/0004-637X/818/2/183
  2. R. F. Zhang, X. D. Wen, D. Legut, Z. H. Fu, S. Veprek, E. Zurek, H. K. Mao Crystal Field Splitting is Limiting the Stability and Strength of Ultra-incompressible Orthorhombic Transition Metal Tetraborides Scientific Reports 6.23088 (2016) DOI: 10.1038/srep23088
  3. Andreas Hermann High-pressure phase transitions in rubidium and caesium hydroxides Phys. Chem. Chem. Phys. 18 (2016) pp. 16527 DOI: 10.1039/c6cp03203f
  4. F. Capitani, M. Höppner, L. Malavasi, C. Marini, G. A. Artioli, M. Hanfland, P. Dore, L. Boeri○, P. Postorino. Structural Evolution of Solid Phenanthrene at High Pressures J. Phys. Chem. C. 120.26 (2016) pp. 14310–14316 DOI: 10.1021/acs.jpcc.6b04326
  5. Yuta Tsuji, Prasad L. V. K. Dasari, S. F. Elatresh, Roald Hoffmann, N. W. Ashcroft. Structural Diversity and Electron Confinement in Li4N: Potential for 0-D, 2-D, and 3-D Electrides J. Am. Chem. Soc. 138.42 (2016) pp. 14108–14120 DOI: 10.1021/jacs.6b09067
  6. Dušan Plašienka, Roman Martoňák, Erio Tosatti; Creating new layered structures at high pressures: SiS2 Scientific Reports. 6.37694 (2016) DOI: 10.1038/srep37694
  7. Andreas Hermann, Mainak Mookherjee; High-pressure phase of brucite stable at Earth’s mantle transition zone and lower mantle conditions Proc. Natl. Acad. Sci. U. S. A. 113.49 (2016) pp. 13971-13976 DOI: 10.1073/pnas.1611571113
  8. Andreas Hermann, Mariana Derzsi, Wojciech Grochala, Roald Hoffmann; AuO: Evolving from Dis- to Comproportionation and Back Again Inorganic Chemistry 55.3 (2016) pp. 1278-1286 DOI: 10.1021/acs.inorgchem.5b02528
  9. Andrew Shamp, Tyson Terpstra, Tiange Bi, Zackary Falls, Patrick Avery, Eva Zurek; Decomposition Products of Phosphine Under Pressure: PH2 Stable and Superconducting? Journal of American Chemical Society 138.6 (2016) pp. 1884-1892 DOI: 10.1021/jacs.5b10180
  10. 2015

  11. Andreas Hermann, Malcolm Guthrie, Richard J. Nelmes, John S. Loveday; Pressure-induced localisation of the hydrogen-bond network in KOH-VI The Journal of Chemical Physics 143.24 (2015) pp. 244706 DOI: 10.1063/1.4938260
  12. Yangzheng Lin, Timothy A. Strobel, R. E. Cohen; Structural diversity in lithium carbides Physical Review B 92.21 (2015) pp. 214106 DOI: 10.1103/PhysRevB.92.214106
  13. Mandy Bethkenhagen, Daniel Cebulla, Ronald Redmer, Sebastien Hamel; Superionic Phases of the 1:1 Water–Ammonia Mixture The Journal of Physical Chemistry A 119.42 (2015) pp. 10582-10588 DOI: 10.1021/acs.jpca.5b07854
  14. Andrew Shamp, Eva Zurek; Superconducting High-Pressure Phases Composed of Hydrogen and Iodine Journal of Physical Chemistry Letters 6.20 (2015) pp. 4067-4072 DOI: 10.1021/acs.jpclett.5b01839
  15. Oto Kohulák, Roman Martoňák, Erio Tosatti; High-pressure structure, decomposition, and superconductivity of MoS2 Physical Review B 91.14 (2015) pp. 144113 DOI: 10.1103/PhysRevB.91.144113
  16. Eva Zurek, Yansun Yao; Theoretical Predictions of Novel Superconducting Phases of BaGe3 Stable at Atmospheric and High Pressures Inorganic chemistry 54.6 (2015) pp. 2875-2884 DOI: 10.1021/ic5030235
  17. Andrew Shamp, Patrick Saitta, Eva Zurek; Theoretical predictions of novel potassium chloride phases under pressure Physical Chemistry Chemical Physics 17.18 (2015): 12265-12272 DOI: 10.1039/C5CP00470E
  18. 2014

  19. Patryk Zaleski-Ejgierd; High-pressure formation and stabilization of binary iridium hydrides Physical Chemistry Chemical Physics 16.7 (2014) pp. 3220-3229 DOI: 10.1039/C3CP54300E
  20. James Hooper, Donna A. Kunkel, Scott Simpson, Sumit Beniwal, Axel Enders, Eva Zurek; Chiral surface networks of 3-HPLN—A molecular analog of rounded triangle assembly Surface Science 629 (2014) pp. 65-74 DOI: 10.1016/j.susc.2014.04.015
  21. R. E. Cohen, Yangzheng Lin; Prediction of a potential high-pressure structure of FeSiO3 Physical Review B 90.14 (2014) pp. 140102 DOI: 10.1103/PhysRevB.90.140102
  22. Andreas Hermann, Peter Schwerdtfeger; Xenon Suboxides Stable under Pressure The Journal of Physical Chemistry Letters 5.24 (2014) pp. 4336-4342 DOI: 10.1021/jz502230b
  23. Andreas Hermann, N. W. Ashcroft, Roald Hoffmann; Lithium hydroxide, LiOH, at elevated densities Journal of Chemical Physics 141 (2014) pp. 024505 (1-11) DOI: 10.1063/1.4886335
  24. James Hooper, Tyson Terpstra, Andrew Shamp, Eva Zurek; Composition and Constitution of Compressed Strontium Polyhydrides The Journal of Physical Chemistry C 118 (2014) pp. 6433-6447 DOI: 10.1021/jp4125342
  25. Khalid Alkaabi, Dasari L. V. K. Prasad, Peter Kroll, N. W. Ashcroft, Roald Hoffmann; Silicon Monoxide at 1 atm and Elevated Pressures: Crystalline or Amorphous? Journal of the American Chemical Society 136 (2014) pp. 3410-3423 DOI: 10.1021/ja409692c
  26. 2013

  27. Dasari, L. V. K. Prasad, N. W.Ashcroft, Roald Hoffmann; Evolving Structural Diversity and Metallicity in Compressed Lithium Azide Journal of Physical Chemistry C 117 (2013) pp. 20838-20846 DOI: 10.1021/jp405905k
  28. Mariana Derzsi, Andreas Hermann, Roald Hoffmann, Wojciech 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 European Journal of Inorganic Chemistry 29 (2013) pp. 5094-5102 DOI: 10.1002/ejic.201300769
  29. Andreas Hermann, Hoffmann Roald, N. W. Ashcroft; Condensed Astatine: Monoatomic and Metallic Physical Review Letters 111 (2013) pp. 116404 (1-5) DOI: 10.1103/PhysRevLett.111.116404
  30. Andreas Hermann, N. W. Ashcroft, Roald Hoffmann; Binary Compounds of Boron and Beryllium: A Rich Structural Arena with Space for Predictions Chemistry-A European Journal 19 (2013) pp. 4184-4197 DOI: 10.1002/chem.201203890.
  31. David C. Lonie, James Hooper, Bahadir Altintas, Eva Zurek; Metallization of magnesium polyhydrides under pressure Physical Review B 87 (2013) pp. 054107-054114 DOI: 10.1103/PhysRevB.87.054107
  32. James Hooper, Bahadir Altintas, Andrew Shamp, Eva Zurek; Polyhydrides of the Alkaline Earth Metals: A Look at the Extremes under Pressure The Journal of Physical Chemistry C 117 (2013) pp. 2982-2992 DOI: 10.1021/jp311571n
  33. 2012

  34. James Hooper, Eva Zurek; Rubidium Polyhydrides Under Pressure: Emergence of the Linear H-3(-) Species Chemistry-A European Journal 18 (2012) pp. 5013-5021 DOI: 10.1002/chem.201103205.
  35. James Hooper, Eva Zurek; High Pressure Potassium Polyhydrides: A Chemical Perspective Journal of Physical Chemistry C 116 (2012) pp. 13322-13328 DOI: 10.1021/jp303024h.
  36. Andreas Hermann, B. L. Ivanov, N. W. Ashcroft, Roald Hoffmann; LiBeB: A predicted phase with structural and electronic peculiarities Physical Review B 86 (2012) pp. 014104 DOI:10.1103/PhysRevB.86.014104.
  37. Andreas Hermann, N. W. Ashcroft, Roald Hoffmann; Making Sense of Boron-Rich Binary Be-B Phases Inorganic Chemistry 51 (2012) pp. 9066-9075 DOI: 10.1021/ic301215y.
  38. Andrew Shamp, James Hooper, Eva Zurek; Compressed Cesium Polyhydrides: Cs+ Sublattices and H-3(-) Three-Connected Nets Inorganic Chemistry 51 (2012) pp. 9333-9342 DOI: 10.1021/ic301045v.
  39. Dasari L. V. K. Prasad, N. W. Ashcroft, Roald Hoffmann; Lithium Amide (LiHN2) Under Pressure Journal of Physical Chemistry A 116 (2012) pp. 10027-10036 DOI: 10.1021/jp3078387.
  40. Andrea Hermann, Ainhoa Suarez-Alcubilla, Idoia Gurtubay, Li-Ming Yang, Aitor Bergara, N. W. Ashcroft, Roald Hoffmann; LiB and its boron-deficient variants under pressure Physical Review B 86 (2012) pp. 144110 DOI:10.1103/PhysRevB.86.144110
  41. James Hooper, Eva Zurek; Lithium Subhydrides under Pressure and Their Superatom-like Building Blocks Chem Plus Chem 77 (2012) pp. 969-972 DOI: 10.1002/cplu.201290047.
  42. Andreas Hermann, Alexandra Mc Sorley, N. W. Ashcroft, Roald Hoffmann; From Wade-Mingos to Zintl-Klemm at 100 GPa: Binary Compounds of Boron and Lithium Journal of the American Chemical Society 134 (2012) pp. 18606-18618 doi:10.1021/ja308492g.
  43. Patryk Zaleski-Ejgierd, Vanessa Labet, Timothy A Strobel, Roald Hoffmann, N.W. Ashcroft; WHn under pressure Journal of Physics: Condensed Matter 24 (2012) 155701 doi:10.1088/0953-8984/24/15/155701.
  44. Andreas Hermann, N. W. Ashcroft, and Roald Hoffmann; High pressure ices Proceedings of the National Academy of Sciences 109 (2012) pp. 745-750 doi:10.1073/pnas.1118694109.
  45. 2011

  46. Vanessa Labet, Roald Hoffmann, Neil W. Ashcroft; Molecular models for WH6 under pressure, New Journal of Chemistry 35 (2011) pp. 2349-2355 doi:10.1039/c1nj20560a.
  47. Xiao-Dong Wen, Roald Hoffmann, Neil W. Ashcroft; 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 (2011) pp. 9023-9035 doi:10.1021/ja201786y.
  48. James Hooper, Pio Baettig, Eva Zurek; Pressure Induced Structural Transitions in KH, RbH and CsH, Journal of Applied Physics, 111 (2012) pp. 112611 doi:10.1063/1.4726210.
  49. Pio Baettig, Eva Zurek; Pressure-Stabilized Sodium Polyhydrides: NaHn (n>1), Physical Review Letters, 2011;106(23) doi:10.1103/PhysRevLett.106.237002