Cryptate binding energies towards high throughput chelator design: metadynamics ensembles with cluster-continuum solvation.

A tiered forcefield/semiempirical/-GGA pipeline together with a thermodynamic scheme designed with error cancellation in mind was developed to calculate binding energies of [2.2.2] cryptate complexes of mono- and divalent cations.

Binuclear Coordination Assemblies of Metal Tetraphenylporphyrins (M = Mn, Fe, and In) with Anionic Thioindigo Bridges as Promising Magnetic Systems with Tunable Properties.

A series of hybrids comprising two metal (Mn, Fe, and In) tetraphenylporphyrins axially substituted with anionic bidentate -thioindigo ligands (TI) were obtained. Substitution of the axial chloride anion by an oxygen atom of the dye forms short M-O bonds. Crystalline binuclear assemblies (TI)·{[MnTPP]·[MnTPP]}·CHCl ( = 2 for or 1 for ) and (TI){[MTPP]}·CHCl (M = Fe and = 2 for , M = In and = 1 for ) were synthesized.

Redox Chemistry of the Subphases of α-CsPbIBr and β-CsPbIBr: Theory Reveals New Potential for Photostability.

The logic in the design of a halide-mixed APb(I1−xBrx)3 perovskite is quite straightforward: to combine the superior photovoltaic qualities of iodine-based perovskites with the increased stability of bromine-based perovskites. However, even small amounts of Br doped into the iodine-based materials leads to some instability. In the present report, using first-principles computations, we analyzed a wide variety of α-CsPbI2Br and β-CsPbI2Br phases, compared their mixing enthalpies, explored their oxidative properties, and calculated their hole-coupled and hole-free charged Frenkel defect (CFD) formations by considering all possible channels of oxidation.

Electronic and optical properties of orthorhombic (CHNH)BX (B = Sn, Pb; X = F, Cl, Br, I) perovskites: a first-principles investigation.

Lead halide perovskites have generated considerable interest in solar cell, sensor, and electronics applications. While great focus has been placed on (CHNH)PbI, an organic-inorganic hybrid perovskite, comparatively little work has been done to understand some of its existing crystal phases and analogous materials after substituting with Sn and/or other halogens in the framework. Here, first-principles density functional theory calculations are performed to comprehensively evaluate the electronic and optical properties of (CHNH)BX (B = Sn, Pb; X = F, Cl, Br, I) in a low-temperature orthorhombic phase.