computational materials discovery
In order to enable computational discovery of novel high-k dielectric materials, we propose a fitness model (energy storage density) that includes the dielectric constant, bandgap, and intrinsic breakdown field. This model, used as a fitness function in conjunction with first-principles calculations and the global optimization evolutionary algorithm USPEX, efficiently leads to practically important results.
metal-organic compounds
The title tetranuclear organotin compound has a core of three fused Sn2O2 rings. The bulk of the molecule is planar, with the n-butyl and 2-(2-methoxyethoxy)ethyl chains extending perpendicular to the plane.
metal-organic compounds
The title novel noncentrosymmetric metal-organic framework was prepared solvothermally using the tetradentate linker tetrakis[(imidazol-1-yl)methyl]methane (tiym) in the presence of zinc nitrate under acidic conditions. With its four peripheral imidazole N atoms, the tiym linkers are bridged by four [ZnCl2] subunits to generate a three-dimensional diamond topological framework.