All Stories

  1. Generating the atomic pair distribution function without instrument or emission profile contributions
  2. Ab initio structure solution of proteins at atomic resolution using charge-flipping techniques and cloud computing
  3. Optimum Levenberg–Marquardt constant determination for nonlinear least-squares
  4. TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++
  5. Deconvolution of instrument and Kα2 contributions from X-ray powder diffraction patterns using nonlinear least squares with penalties
  6. A capillary specimen aberration for describing X-ray powder diffraction line profiles for convergent, divergent and parallel beam geometries
  7. An indexing algorithm independent of peak position extraction for X-ray powder diffraction patterns
  8. Averaging the intensity of many-layered structures for accurate stacking-fault analysis using Rietveld refinement
  9. Fast synthesis and refinement of the atomic pair distribution function
  10. The TOPAS symbolic computation system
  11. A charge-flipping algorithm incorporating the tangent formula for solving difficult structures
  12. A bound constrained conjugate gradient solution method as applied to crystallographic refinement problems
  13. Mo2P4O15 ? The Most Complex Oxide Structure Solved by Single Crystal Methods?
  14. Fundamental parameters line profile fitting in laboratory diffractometers
  15. Indexing of powder diffraction patterns by iterative use of singular value decomposition
  16. Indexing of powder diffraction patterns by iterative use of singular value decomposition
  17. Whole-profile structure solution from powder diffraction data using simulated annealing
  18. Axial Divergence in a Conventional X-ray Powder Diffractometer. II. Realization and Evaluation in a Fundamental-Parameter Profile Fitting Procedure
  19. A site occupancy analysis of zirconolite CaZr x Ti 3−x O 7
  20. A fast and simple method for calculating electrostatic potentials
  21. Analysis and Structural Determination of Nd-Substituted Zirconolite-4M
  22. Synthesizing and fitting linear position-sensitive detector step-scanned line profiles
  23. A fundamental parameters approach to X-ray line-profile fitting