A new methodology for the prediction of molecular crystal structures using only the atomic connectivity of the molecule under consideration is presented. The approach is based on the global minimization of the lattice enthalpy of the crystal. The modeling of the electrostatic interactions is accomplished through a set of distributed charges that are optimally and automatically selected and posi...

Aberrant crypt foci (ACFs) are the earliest identifiable epithelial lesions thought to precede the development of a subset of colon tumors. To assess their predictive value to adenoma development, we have tested in mice whether the development of ACFs and adenomas is controlled by the same genes. Therefore we used the CcS/Dem series of recombinant congenie strains, in which the effect of multip...

Access to conjugated porous polymers via synthetically sustainable and straightforward routes is highly desirable, as many polymer systems exhibit high performance but require arduous synthetic protocols that rarely pave the way commercial reality. In this article, we describe an easily fabricated series of novel poly(Schiff bases) feature aliphatic backbone obtained with low complexity from si...

Collision-induced dissociation of ortho-fluoro, meta-fluoro, and 2,6-difluoropyridinide anions are studied using the selected ion flow tube echnique. Structures and energetics of the reactants, transition states, and products are calculated at the MP4(SDQ)/6-31 + G(d) level of theory ased on the B3LYP/6-311++G(d,p) and/or MP2/6-31 + G(d) optimized geometries. The monofluoropyridinide anions (C5...

Organic solids such as covalent organic frameworks (COFs), porous polymers and carbon nitrides have garnered attention as a new generation of photocatalysts that offer tunability of their optoelectronic properties both at the molecular level and at the nanoscale. Owing to their inherent porosity and well-ordered nanoscale architectures, COFs are an especially attractive platform for the rationa...