forthcoming articles

The essay introduces a novel dual-detection fluorescent sensing platform, Eu@nZCP, for highly selective sensing of mercury (Hg) and L-Cysteine (L-Cys) in aqueous media. The platform is based on a new nanoscale Zn^II coordination polymer (nZCP) synthesized using ultrasound irradiations, incorporating Eu³⁺ ions into its host lattice (Eu@nZCP). The analog single crystal (ZCP) was also prepared and using SXRD, its structure determined as a 2D porous CP with distinctive 6³ network.

Density-functional calculations using numerical atomic orbitals and the exchange-hole dipole moment dispersion model were applied to the energy ranking stage of the [for the]seventh crystal structure prediction blind test. This methodology gave successful predictions of the experimentally isolated polymorphs as being low in energy for three of the compounds considered, and for one additional compound upon inclusion of a vibrational free-energy correction.

A novel ternary oxynitride SnGe₄N₄O₄ has been synthesized under high-pressure high-temperature conditions in a large-volume press. Its crystal structure (P6₃mc) and the crystal structure of a 6R polytype (R3m) were determined by three-dimensional electron diffraction from submicrometer-sized crystals.

The presence of three unique trimeric supramolecular motifs in the crystal structures of dihalogenated 1,2,4-triazole derivatives is explored.

A design is tested for a polymorph search algorithm relevant for enhanced sampling of crystal structures based on the relation between internal molecular structure variables and corresponding crystal polymorphs as representative of the inherent vapor to crystal transitions that exist in nature. Molecules are represented as extended variables within a thermal reservoir. Unit-cell variables are generated using pseudo-random sampling incorporating a harmonic coupling to extended variables.