Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations.
作者： Michael Fischer , Ross J. Angel
DOI: 10.1063/1.4981528
关键词:
摘要: … Furthermore, the dispersion-corrected functionals were found to exaggerate the distortion of two additional zeolites with distorted six-ring windows (all-silica SOD and AST). This …
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