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Acta Cryst. (2014). C70, 132-136  [ doi:10.1107/S2053229613026946 ]

1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from meta­dynamics

M. Salvalaglio, F. Giberti and M. Parrinello

Synopsis: Recent experimental evidence has shown that the nucleation of 1,3,5-tris(4-bromophenyl)benzene (3BrY) follows a two-step mechanism. In this work, the formation of clusters of 3BrY from homogeneous water and methanol solutions is simulated using metadynamics.


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