Exact(12)
A good agreement is obtained between experimental and predicted crystal properties.
In addition, the XRD patterns for predicted crystal structure are highly consistent with recrystallization from solvent of ibuprofen.
17 out of the 18 experimentally observed crystal forms of these molecules are found among the first two most stable predicted crystal structures.
Results are compared with predicted crystal structures of poly p-phenyleneterephthalamide) fibres, which were obtained by compoly p-phenyleneterephthalamide
The predicted crystal structures of ibuprofen with space group P21/c has the lowest total energy and the largest density, which is nearly indistinguishable with experimental result.
We found that the predicted crystal structures show large surface areas up to over 6000 m2/g and the surface area depends on how to pack PCOP molecules and the resulting pore structure.
Similar(48)
We have previously developed DIBER to predict crystal content when protein and DNA are present in the crystallization mix.
There has been some modeling effort aimed at predicting crystal morphology.
Various models to predict crystal shape in the literature are reviewed here.
Similarly, computational methods to predict crystal morphology and purity are being developed in which molecular modeling features strongly.
We show the applicability to predicting crystal structure by analogy with known compounds, including exploration of the phase space for ternary combinations that form a perovskite lattice.
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