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Modelling Disorder in CRYSTALS: manual and videos

Apr 092013
 

Dr Pavlo Solntsev from the Department of Chemistry, University of Minnesota, USA, has written a detailed manual demonstrating the principles of modelling disorder in CRYSTALS. It is available here. Below are two videos which accompany the material in the manual. Pavlo can be contacted at pavlo.solntsev at gmail.com.

 Posted by Richard Cooper on April 9, 2013  CRYSTALS  Tagged with: CRYSTALS, disorder, teaching
  Mr. William M. Brennan (2012-2013)   Analyse Structural par Diffraction des Rayons X
synchrotron Chiral Selection disorder MOFs Difficult Data atomic displacement parameters Outreach ACA Friedel opposites modulated structures teaching Structure of the Month ISIS machine learning matchbOx hydrogen solid state NMR sport polymorphism Red Kite Network toolkit absolute configuration structure-property correlations ECM space groups Diamond Light Source least squares refinement BCA Barluenga's Reagent CRYSTALS Variable Pressure crystallisation thiosemicarbazones Bragg Centenary crystallographic computing diffuse scattering SMTK CRYSTALS release fluoride binding modulation host-guest complexes BIG STRUCTURES Variable Temperature molecular dynamics phase transitions DFT errors rotaxanes radiation damage validation

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

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