Four different structural models, which all fit the same X-ray powder pattern, were obtained
in the structure determination of 4, 11-difluoroquinacridone (C20H10N2O2F2) from …

Computational methods can potentially accelerate development of more efficient organic
materials for second harmonic generation. Here, we test the method that includes the …

Crystal structures of 4-chloro-and 4-bromophenylboronic acids (1 and 2) and hydrates of 2
and 4-iodophenylboronic acid in two different forms (2a, 3a, and 3b), which were …

A method for predicting the structure of a molecular crystal based on the systematic search
for a global potential energy minimum is considered. The method takes into account …

We address the crystal structure prediction problem by combining the evolutionary algorithm
USPEX (used to predict sets of low-energy crystal structures) and the synthon approach …

The ability to predict the most likely supramolecular synthons in a crystalline solid is a
valuable starting point for subsequently predicting the full crystal structure of a molecule with …

The crystalline materials with nonlinear optical (NLO) properties are critically important for
several technological applications, including nanophotonic and second harmonic …

Recently, we proposed a computational design strategy for organic nonlinear optical
materials, based on the global minimization of lattice energy to predict the crystal packing …

A statistical survey was carried out to examine the connection between hydrogen-bond ring
motifs (synthons) and crystallographic special symmetry positions. In the first part, the …

Pigment Red 170 (1a) is currently one of the most important organic pigments for paints and
coatings with an estimated market share of roughly 50million euros annually. The g phase is …