Ab Initio Random Structure Searching

News

• 15/8/2012 - Inorganic Double Helices - New Paper
  Unusually simple double helices have been predicted in inorganic molecules using computational search techniques. Although the most famous double-helix structure is DNA, these new double-helices formed from lithium and phosphorous are too simplistic to be the building blocks on non-organic life. Inorganic Double Helix Structures of Unusually Simple Li-P Species published in Angewandte Chemie 51 33, 8330-8333 (2012).
  

  Reviews by Physics.org, Chemical and Engineering News, Utah State Today, Thomas Young Centre andcompulenta.ru (in Russian).

• 21/6/2012 - Congratulations to Gareth Griffiths
  Congratulations to Gareth on the sucessful completion of his PhD viva. This being the first thesis entirely on Ab InitioRandom Structure Searching.
• 16/4/2012 - AIRSS Review selected for JPCM's Highlight Review
  The Ab Initio Random Structure Searching Review article in the Journal of Physics: Condensed Matter has been selected by the Editorial Board on the basis of a range of criteria including referee endorsements, citations and download levels, and simple broad appeal to appear in its 2011 Highlight Review.
• 8/2/2012 - AIRSS papers 2 for 1 in Phys. Rev. Lett.!
  Miguel, Chris and Richard scoop 2 articles in one edition of Physical Review Letters. Both AIRSS articles,Persistence and Eventual Demise of Oxygen Molecules at Terapascal Pressures and Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures, were published in volume 108, issue 4.
• 9/9/2011 New Paper - discussed in Physics
  Predicted Formation of Superconducting Platinum-Hydride Crystals under Pressure in the Presence of Molecular Hydrogen Phys. Rev. Lett. 107, 117002 (2011)
• 6/1/2011 Ab Initio Random Structure Searching
  Review article in the Journal of Physics: Condensed Matter.
• 28/12/2010 Andrew and Chris present the LinDOS code.
  For Density of States calculations using a variety of broadening methods, including linear, adaptive and fixed smearing.
• 27/9/2010 The AIRSS group welcomes its new PhD student, Martin Uhrin.
• 10/8/2010 Ab Initio Random Structure Searching. Scientific Highlight of the Month, Psi_k newsletter.

• 26/7/2010 Aluminium: Simple metal no more. A "News and Views" article in Nature Materials about Aluminium at terapascal pressures

• 13/7/2010 Aluminium at terapascal pressures. Chris J. Pickard and R.J. Needs, Nature Materials 9, 624-627 (2010)

• 6/1/2010 : The AIRSS group welcomes post-doctoral research assistant, Miguel Martinez and visitor, Jerome Cuny.
• 30/11/2009 : New Paper : Post-cotunnite phase of TeO₂ obtained from first-principles density-functional theory methods with random-structure searching
  G. I. G. Griffiths, R.J. Needs, and C.J. Pickard
  Phys. Rev. B 80, 184115 (2009)
• 29/10/2009 : New Paper : Hydrogen/nitrogen/oxygen complexes in silicon from computational searches
  Andrew J. Morris, Chris J. Pickard and R. J. Needs
  Phys. Rev. B 80, 144112 (2009)
• 27/10/2009 : Water, water, everywhere!
• 21/10/2009 : New Paper : Stable phases of iron at terapascal pressures
  C. J. Pickard and R. J. Needs
  J. Phys.: Condens. Matter 21 452205 (2009)
• 16/10/2009 : See the article in New Scientist 16th October 2009 for a description of the history of AIRSS and some of it's sucesses.