Application of a Monte Carlo Method to Phase Determination in X-Ray Structure Analysis

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  • Ｘ線構造解析における位相決定へのモンテカルロ法の応用
  • Xセン コウゾウ カイセキ ニ オケル イソウ ケッテイ エ ノ モンテカルロ

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The introduction of a Monte Carlo technique into the multisolution phase-determining method has made it possible to use no less than 10-100 reflections as the starting set. By means of this Monte Carlo direct method, eight centrosymmetric and thirty-four noncentrosymmetric unknown structures have been elucidated up to now ; all the structure elucidations have been accomplished in moderate computing time. These excellent results have established that the new method is a powerful means of phase determination. The present article further discusses the automatic application of the Monte Carlo direct method to unknown structures.

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