Crystal structure analyses for biological macromolecules without known structural relatives entail solving the crystallographic phase problem. Typical de novo phase evaluations depend on incorporating heavier atoms than those found natively; most commonly, multi- or single-wavelength anomalous diffraction (MAD or SAD) experiments exploit selenomethionyl proteins. Here we realize routine structure determination using intrinsic anomalous scattering from native macromolecules. We devised robust procedures for enhancing signal-to-noise in the slight anomalous scattering from generic native structures by combining data measured from multiple crystals at lower-than-usual x-ray energy. Using this multi-crystal SAD method (5–13 equivalent crystals), we determined structures at modest resolution (2.8Å-2.3Å) for native proteins varying in size (127–1148 unique residues) and number of sulfur sites (3–28). With no requirement for heavy-atom incorporation, such experiments provide an attractive alternative to selenomethionyl SAD experiments.

The role of band bending on the efficiency of charge transfer across the TiO 2 (110) single crystal surface has been measured in ultrahigh vacuum, in the absence of a wide range of surface site inhomogeneities, surface impurities and solvent effects, and particle size effects. The adsorption of the Cl 2 (electron acceptor) molecule and the O 2 (electron acceptor) molecule have been found to enhance hole transport from TiO 2 to 18 O 2 molecules adsorbed on oxygen vacancy sites, increasing the rate of electron stimulated desorption (ESD) of 18 O 2 . This confirms that O 2 -ESD is hole mediated. Conversely, adsorption of CH 3 OH, a donor molecule, reduces the transfer rate for holes to the adsorbed O 2 , reducing its rate of ESD to near zero. The maximum effect of donor and acceptor molecules occurs near 1 monolayer coverage.

Elastic, piezoelectric, and dielectric properties of Ba(Zr0.2Ti0.8)O3-50(Ba0.7Ca0.3)TiO3 Pb-free ceramic at the morphotropic phase boundary

Self-powered wearable electronics require thermoelectric materials simultaneously with a high dimensionless figure of merit (zT) and good flexibility to convert the heat discharged by the human body into electricity. Ag2(S,Se)-based semiconducting materials can well satisfy these requirements, and thus, they are attracting great attention in thermoelectric society recently. Ag2(S,Se) crystalizes in an orthorhombic structure or monoclinic structure, depending on the detailed S/Se atomic ratio, but the relationship between its crystalline structure and mechanical/thermoelectric performance is still unclear to date. In this study, a series of Ag2Se1‐xSx (x=0, 0.1, 0.2, 0.3, 0.4, and 0.45) samples were prepared and their mechanical and thermoelectric performance dependence on the crystalline structure was systematically investigated. x=0.3 in the Ag2Se1‐xSx system was found to be the transition boundary between orthorhombic and monoclinic structures. Mechanical property measurement shows that the orthorhombic Ag2Se1‐xSx samples are brittle while the monoclinic Ag2Se1‐xSx samples are ductile and flexible. In addition, the orthorhombic Ag2Se1‐xSx samples show better electrical transport performance and higher zT than the monoclinic samples under a comparable carrier concentration, most likely due to their weaker electron-phonon interactions. This study sheds light on the further development of flexible inorganic TE materials.

Thermally-activated delayed fluorescence (TADF) emitters-just like phosphorescent ones-can in principle allow for 100% internal quantum efficiency of organic light-emitting diodes (OLEDs), because the initially formed electron-hole pairs in the non-emissive triplet state can be efficiently converted into emissive singlets by reverse intersystem crossing. However, as compared to phosphorescent emitter complexes with their bulky-often close to spherical-molecular structures, TADF emitters offer the advantage to align them such that their optical transition dipole moments (TDMs) lie preferentially in the film plane. In this report, we address the question which factors control the orientation of TADF emitters. Specifically, we discuss how guest-host interactions may be used to influence this parameter and propose an interplay of different factors being responsible. We infer that emitter orientation is mainly governed by the molecular shape of the TADF molecule itself and by the physical properties of the host-foremost, its glass transition temperature T g and its tendency for alignment being expressed, e.g., as birefringence or the formation of a giant surface potential of the host. Electrostatic dipole-dipole interactions between host and emitter are not found to play an important role.