Binary salt structure classification with convolutional neural networks: Application to crystal nucleation and melting point calculations.

Convolutional neural networks are constructed and validated for the crystal structure classification of simple binary salts such as the alkali halides. The inputs of the neural network classifiers are the local bond orientational order parameters of Steinhardt, Nelson, and Ronchetti [Phys. Rev.

HHBEDpa: Octadentate Chelate after A. E. Martell.

HHBEDpa, a new octadentate chelator inspired by the 1960s ligand HBED of Arthur E. Martell, has been investigated for a selection of trivalent metal ions useful in diagnostic and therapeutic applications (Sc, Fe, Ga, In, and Lu). Complex formation equilibria were thoroughly investigated using combined potentiometric and UV-vis spectrophotometric titrations which revealed effective chelation and high metal-sequestering capacity, in particular for Fe, log = 36.

Analysis of the relative stability of lithium halide crystal structures: Density functional theory and classical models.

All lithium halides exist in the rock salt crystal structure under ambient conditions. In contrast, common lithium halide classical force fields more often predict wurtzite as the stable structure. This failure of classical models severely limits their range of application in molecular simulations of crystal nucleation and growth.

Phosphonate Chelators for Medicinal Metal Ions.

A family of phosphonate-bearing chelators was synthesized to study their potential in metal-based (radio)pharmaceuticals. Three ligands (Hphospa, Hdipedpa, Heppy; structures illustrated in manuscript) were fully characterized, including X-ray crystallographic structures of Hphospa and Hdipedpa. NMR spectroscopy techniques were used to confirm the complexation of each ligand with selected trivalent metal ions.

Contribution of the Covalent Component of the Hydrogen-Bond Network to the Properties of Liquid Water.

Many remarkable properties of liquid water originate from the ability of its molecules to form hydrogen bonds, each of which emerges as a combination of electrostatic, polarization, dispersion, and donor-acceptor or covalent interactions. In this work, ab initio molecular dynamics was tailored to isolate and switch off the covalent component of interactions between water molecules in simulations. Comparison of simulations with and without covalency shows that a small amount of intermolecular electron density transfer has a profound effect on the structure and dynamics of the hydrogen-bond network and thus on observable properties of room-temperature liquid water.