Multi-scale approach to the design of ferroelectric liquid crystals for NLO applications

Comparing data from ab initio calculations on a molecule and experimental measurements in the material is not straightforward since environment and bulk symmetry have to be considered. To design compounds with performing properties, a multi-scale approach is proposed, combining molecular modeling with experimental and theoretical investigations. This procedure is applied to the design of new ferroelectric liquid crystals for NLO applications. New compounds are proposed by calculations with enhanced NLO properties.