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A new algorithm, FlexCryst, is presented for fast crystal structure prediction. The algorithm differs from existing algorithms in that it performs the analysis on the basis of only a single molecule and uses potentials for scoring energy that are derived statistically from a set of data on...
The electrostatic potential is determined both inside and outside a parallel-sided dielectric slab that contains a space charge layer whose plane is perpendicular to the surfaces of the slab, with particular reference to the use of phase-contrast techniques in transmission electron microscopy to...
Concise probabilistic formulae with definite crystallographic implications are obtained from the distribution for eight three-phase structure invariants (3PSIs) in the case of a native protein and a heavy-atom derivative Hauptman (1982). Acta Cryst. A38, 289-294 and from the distribution for 27...
A crystal model is proposed that is in good agreement with the experimental electron diffraction patterns and high-resolution electron-microscopy images of the icosahedral phase in Mn-Al and related systems. Structurally, the model has long-range periodic translational order with a large unit...
Theoretical and experimental advances in determination of three-phase invariants by multiple-beam X-ray diffraction are reviewed. The fundamental physics and mathematical analyses are explained. Plane-wave dynamical theory for the interpretation of multiple-beam interference is summarized. New...
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