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Resources » Software » PASCal

PASCal

 

PASCal is an online utility for Principal Axes Strain Calculations and was written by Matt Cliffe working with Andrew Goodwin.  Access is freely available from http://pascal.chem.ox.ac.uk/.

ECM hydrogen Friedel opposites Diamond Light Source Red Kite Network BCA radiation damage Variable Temperature Difficult Data ACA least squares refinement Barluenga's Reagent Chiral Selection CRYSTALS sport errors disorder matchbOx DFT synchrotron diffuse scattering Outreach crystallographic computing structure-property correlations BIG STRUCTURES validation phase transitions SMTK polymorphism hydrogen bonding CRYSTALS release teaching modulated structures host-guest complexes modulation machine learning catenanes solid state NMR atomic displacement parameters MOFs space groups absolute configuration Variable Pressure toolkit fluoride binding thiosemicarbazones Bragg Centenary crystallisation Structure of the Month rotaxanes

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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