Chemical Crystallography

  • Chemical Crystallography
  • People
    • Staff
    • PDRAs
    • D. Phil. Students
    • Part II Students
    • Visitors and Associates
  • Research
    • Experimental Techniques
      • Exploiting Synchrotron Radiation
      • The Boundary Between Diffuse Scattering and Modulation
      • Structures from Liquids
      • Solid State NMR
    • Refinement
      • Absolute Structure Determination
      • Crystallographic Computing
      • CRYSTALS
    • Understanding the Solid State
      • Chiral Discrimination
      • Crystallisation & Polymorphism
      • Phase Transitions in Higher Dimensions
      • Z’ > 1
    • Part II Research Projects
    • Publications
    • Conferences
  • Service
    • Instrumentation
    • Commercial Service
    • Structure of the Month
  • CRYSTALS
    • Download
    • Documentation
    • Licence and Copyright
    • Wiki
    • CCP14 tutorials
    • Mailing List
  • Resources
    • Teaching
    • Twins
    • Software
      • CCDC
        • Mogul
        • WebCSD
      • FPrime
      • ICSD
      • PASCal
      • PowDLL
    • Useful Citations
    • Other Links
  • Search
  • Contact

Dr. James Haestier (2007-2010)

Mar 172011
 

James is mathematician by training, who became a a particle physicist and now applies his skills to understanding some of the problems associated with errors in least-squares refinement.  He is working on programming an error analysis library.

 Posted by Amber L. Thompson on March 17, 2011  PDRAs, People  Tagged with: crystallographic computing, errors
  Dr. Mustapha Sadki (2006-2011)   Prof. C. Keith Prout (1934-2007)
fluoride binding Difficult Data validation rotaxanes BCA MOFs matchbOx space groups molecular dynamics solid state NMR Art absolute configuration Variable Temperature polymorphism SMTK neutrons Chiral Selection synchrotron crystallographic computing crystallisation porphyrins hydrogen bonding Diamond Light Source toolkit modulated structures machine learning ISIS BIG STRUCTURES radiation damage Outreach structure-property correlations host-guest complexes phase transitions Friedel opposites sport ACA disorder CRYSTALS release errors hydrogen Structure of the Month modulation teaching Barluenga's Reagent least squares refinement catenanes CRYSTALS Red Kite Network diffuse scattering DFT

Research

  • Howard Flack and the Flack Parameter (D.J. Watkin & R.I. Cooper) Posted on: Sep 26th, 2020
  • Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams (A.P. Frade, P. McCabe & R.I. Cooper) Posted on: Mar 12th, 2020
  • A hexagonal planar transition-metal complex (M. Garçon, C. Bakewell, G. A. Sackman, A. J. P. White, R. I. Cooper, A. J. Edwards & M. R. Crimmin) Posted on: Oct 17th, 2019
  • Unexpected Behaviour in Derivatives of Barluenga's Reagent (L. C. F. Morgan, Y. Kim, J. N. Blandy, C. A. Murray, K. E. Christensen & A. L. Thompson) Posted on: Aug 30th, 2018
  • ECM31, Oviedo and ECA Crystallographic Computing School, Mieres Posted on: Aug 29th, 2018
  • An enhanced set of displacement parameter restraints in CRYSTALS (P. Parois, J. Arnold and R.I. Cooper) Posted on: Jun 24th, 2018
  • Prizes at the BCA Spring Meeting 2018 in Warwick Posted on: Apr 5th, 2018
  • Some Experimental Aspects of Absolute Configuration Determination using Single Crystal X-​Ray Diffraction (A. L. Thompson, S. F. Jenkinson & G. W. J. Fleet) Posted on: Nov 1st, 2017
  • HUG and SQUEEZE: using CRYSTALS to incorporate resonant-scattering in the SQUEEZE structure factor contributions to determine absolute structure (R.I. Cooper, H.D. Flack and D.J. Watkin) Posted on: Oct 23rd, 2017
  • IUCr 2017 Posted on: Sep 8th, 2017
  • Will They Co-crystallize? (J.G.P. Wicker, L.M. Crowley, O. Robshaw, E.J. Little, S. Stokes, R.I. Cooper and S.E. Lawrence) Posted on: Jul 6th, 2017
  • A publicly available crystallisation data set and its application in machine learning (M. Pillong, C. Marx, P. Piechon, J.G.P. Wicker, R.I. Cooper and T. Wagner) Posted on: Jun 20th, 2017
  • BCA Poster Prizes for Laura and James Posted on: Apr 20th, 2017
  • Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor (J.G.P. Wicker and R.I. Cooper) Posted on: Nov 24th, 2016
  • EMC6 - The 6th Moroccan School of Crystallography Posted on: Nov 22nd, 2016
  • Hydrogen-​Bonded Homoleptic Fluoride-​Diarylurea Complexes: Structure, Reactivity, and Coordinating Power (L. Pfeifer, K. M. Engle, G. W. Pidgeon, H. A. Sparkes, A. L. Thompson, J. M. Brown & V. Gouverneur) Posted on: Sep 23rd, 2016
  • Why direct and post-refinement determinations of absolute structure may give different results (D.J. Watkin and R.I. Cooper) Posted on: Sep 19th, 2016
  • Report on the sixth blind test of organic crystal structure prediction methods (A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese ... Posted on: Aug 2nd, 2016
  • 2016 British Crystallographic Association Meeting Posted on: Apr 8th, 2016
  • SCANZ 2016 Posted on: Apr 2nd, 2016

Subscribe

Read more

© 2021 Chemical Crystallography Suffusion theme by Sayontan Sinha