Modeling molecular environment of allomorphic N-salicylidene-4-halo-aniline crystals through iterative QM/QM' structural optimization
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Context: Two allomorphic crystals, photochromic N-salicylidene-4-bromoaniline (α-SA4B) and non-photochromic N-salicylidene-4-chloroaniline (β-SA4C), were simulated using a hierarchical hybrid quantum mechanical (QM/QM') method... ...
