[sdpd] Inorganic and MOF crystal structure prediction

[Armel Le Bail <armel.le_bail...@univ-lemans.fr>]

Hi,

See that link for obtaining very recent and nice powerpoint
talks from celebrities (not me ;-) in crystal structure prediction
and "design" of MOF or inorganic compounds, if you are interested :
  http://www.cecam.fr/index.php?content=activities/workshop&wid=155&action=filerep

Some controversy can be found there about the words "design"
or "rational design" as used by some lyric material scientists.

The relation to SDPD appears obvious when some are claiming
having predicted (using defined building units) the structure of
some existing materials which could not have been solved from
their powder pattern. I must disagree since the use of the same
building units inside of a direct space process was not tested
(see for instance file_68.ppt)...  Trying only the conventional
direct and Patterson methods would probably be unsuccessful,
but I see no reason why a direct-space SDPD would have failed
there using the same knowledge as that used during the
prediction, plus the cell, and the powder pattern. Any opinion ?

Best regards,

Armel



 
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