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Iron (II) complexes with substituted tris(pyrazolyl) ligands, which exhibit a thermally driven transition from a low-spin state at low temperatures to a high-spin state at elevated temperatures, have been studied by Mossbauer spectroscopy and magnetic susceptibility measurements. From the observed spectra the molar high-spin fraction and the transition temperature have been extracted. All substituents, except for bromine, lead to a decrease of the transition temperature. Density functional calculations have been carried out to compare the experimentally observed shifts of the transition temperature with those derived from theory.
Although ligand-binding sites in many proteins contain a high number density of charged side chains that can polarize small organic molecules and influence binding, the magnitude of this effect has not been studied in many systems. Here, we use a qua
We present an extension of Alchemical Transfer Method (ATM) for the estimation of relative binding free energies of molecular complexes applicable to conventional as well as scaffold-hopping alchemical transformations. The method, named ATM-RBFE, imp
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary approaches. From
Eu$^{2+}$ is used to replace toxic Pb$^{2+}$ in metal halide perovskite nanocrystals (NCs). The synthesis implies injection of cesium oleate into a solution of europium (II) bromide at an experimentally determined optimum temperature of 130C and a re
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT methods are co