Journal of Applied Crystallography
Journal of Applied
Crystallography
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J. Appl. Cryst.
(2014).
47
,
806-809
https://doi.org/10.1107/S1600576714004427
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An idealized molecular geometry library for refinement of poorly behaved molecular fragments with constraints
I. A. Guzei
An idealized molecular geometry library has been created as a web site to be used for refinement of difficult structures with constrained fragment geometries. The library application is illustrated with a practical example.
Keywords:
idealized molecular geometry
;
density functional theory
.
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