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Structure Determination by Powder Diffractometry Round Robin

Known Methods for Structure Solution

The SDPDRR Homepage is at http://www.cristal.org/SDPDRR/ 

Extracted from the Rietveld Mailing List: 
Date: Fri, 30 Jan 1998 11:46:14 +0100
To: RIETVELD_L Distribution List 
From: Armel Le Bail 
Subject: Re: No SDPDRR
"Standard way" as explained in Strategies in Structure Determination from Powder Data - http://www.cristal.org/iniref/tutorial/indexa.html


Other Methods include: 

  • Monte Carlo as built in the new FULLPROF version. 
  • General Monte Carlo approach - 1997 
  • Simulated-annealing method and a high degree of molecular flexibility - 1997 
  • Optimised data collection and analysis strategies - 1997 
  • Genetic algorithm (two teams) - 1997 
  • Anomalous scattering difference - 1997 
  • Probablility distributions for estimating the |F|s - 1997 
  • Computationally assisted - 1997 
  • Texture-based method - 1997 
  • Computer prediction - 1996 
  • Simultaneous translation and rotation of a structural fragment within the unit cell - 1996 
  • Combination of high-resolution X-ray powder diffraction and molecular modelling techniques - 1996 
  • Generalized rigid-body Monte Carlo method - 1996 
  • Solving crystal structures with the symmetry minimum function - 1995 
  • Static-structure energy minimization method - 1995 
  • Computer modelling approach - 1995 
  • Tangent formula derived from Patterson-function arguments - 1995 
  • Real-space scavenger - 1994 
  • Bayesian approach - 1994 
  • Optimal symbolic addition program - 1993 
  • Entropy maximisation and likelihood ranking - 1991-1992 
  • Monte Carlo - 1991 
 

Copyright © 1998 L.M.D Cranswick & A. Le Bail


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Please feel free to email any queries to Lachlan Cranswick at: l.cranswick@dl.ac.uk