Crystal structure prediction of molecular compounds with d-DFT
نویسندگان
چکیده
منابع مشابه
Crystal Structure of Non-molecular Compounds from Powder Diffraction
Methods of structure determination from powder diffraction of non-molecular compounds (inorganics, extended solids, intermetallic compounds, etc.) are reviewed. They work either in reciprocal space or in direct space. Those working in reciprocal space use algorithms known from single crystal works (direct methods and Patterson synthesis) and need decomposition of powder patterns to individual r...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2010
ISSN: 0108-7673
DOI: 10.1107/s0108767310098417