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A novel automated procedure for fast along with specific in vivo dimension regarding locks morphometrics by using a mobile phone.
A reference implementation within the established ProteoWizard toolkit is provided.Despite its widespread use in chemical discovery, approximate density functional theory (DFT) is poorly suited to many targets, such as those containing open-shell, 3d transition metals that can be expected to have strong multireference (MR) character. For discovery workflows to be predictive, we need automated, low-cost methods that can distinguish the regions of chemical space where DFT should be applied from those where it should not. We curate more than 4800 open-shell transition-metal complexes up to hundreds of atoms in size from prior high-throughput DFT studies and evaluate affordable, finite-temperature DFT fractional occupation number (FON)-based MR diagnostics. We show that intuitive measures of strong correlation (i.e., the HOMO-LUMO gap) are not predictive of MR character as judged by FON-based diagnostics. Analysis of independently trained machine learning (ML) models to predict HOMO-LUMO gaps and FON-based diagnostics reveals differences in the metal and ligand sensitivity of the two quantities. We use our trained ML models to rapidly evaluate MR character over a space of ∼187000 theoretical complexes, identifying large-scale trends in spin-state-dependent MR character and finding small HOMO-LUMO gap complexes while ensuring low MR character.The Auger recombination in bulk semiconductors can quickly depopulate the charge carriers in a nonradiative way, which, fortunately, only has a detrimental impact on optoelectronic device performance under the condition of high carrier density because the restriction arising from concurrent momentum and energy conservation limits the Auger rate. Here, we surprisingly observed enhanced Auger recombination in an α-Fe2O3 single crystal, a wide bandgap semiconductor with low carrier mobility. The Auger process was ascribed to the Coulombically coupled self-trapped excitons (STEs), and the relaxation of momentum conservation due to the strong spatial localization of these STEs should account for the enhancement. The STE-density dependent kinetics suggested that the strong polaronic effect could cause a micro-heterogeneous distribution of STEs in a high-quality bulk single crystal, which also gave rise to the micro-heterogeneous annihilation dynamics, and a stochastic recombination model was developed and successfully described the STE annihilation dynamics.Photomechanical switches are light sensitive molecules capable of transducing the energy of a photon into mechanical work via photodynamics. In this Letter, we present the first atomistic investigation of the photodynamics of a novel class of photochromes called donor-acceptor Stenhouse adducts (DASA) using state-of-the-art ab initio multiple spawning interfaced with state-averaged complete active-space self-consistent field theory. Understanding the Z/E photoisomerization mechanism in DASAs at the molecular level is crucial in designing new derivatives with improved photoswitching capabilities. Our dynamics simulations show that the actinic step consists of competing nonradiative relaxation pathways that collectively contribute to DASAs' low (21% in toluene) photoisomerization quantum yield. Furthermore, we highlight the important role the intramolecular hydrogen bond plays in the selectivity of photoisomerization in DASAs, identifying it as a possible structural element to tune DASA properties. Our fully ab initio simulations reveal the key degrees of freedom involved in the actinic step, paving the way for the rational design of new generations of DASAs with improved quantum yield and efficiency.Atomic force microscopy (AFM)-based nanoindentation technique has been widely used to investigate the mechanical properties of compliant specimens. When a sharp probe is indented into a soft and adhesive specimen, not only the rounded end of the probe but also the pyramidal base may be in contact. selleck chemicals However, even in such a case, a contact model that assumes a paraboloidal tip geometry (the Hertz model or one of its expansions) is mainly employed to derive the mechanical properties; the error on the mechanical properties induced by the inaccurate tip geometry assumption has not been systematically clarified. Therefore, the focus of this work was put on quantifying this error with the assumption that the actual contact occurs between a hyperboloidal indenter and an elastic and adhesive sample surface. We demonstrated that the cone-paraboloid transition of the indentation curve is governed by a single parameter, A̅ = [4RE/3πw(1 - ν2)]1/3cotα, where E and ν are Young's modulus and Poisson's ratio of the specimen, respectively, R and α are the curvature radius and half-angle of the indenter, respectively, and w is the work of adhesion. Employing the general two-point method, we quantified the errors on elasticity and surface energy caused by the assumption of the paraboloidal and conical Johnson-Kendall-Roberts (JKR) models as functions of A̅ and the normalized load. AFM force measurements with cantilevers of different radii supported this A̅ dependency. These results showed unsuitable geometry assumption can give a large error, which is generally more serious than those caused by inappropriate choice of the adhesive interaction from the JKR and DMT (Derjaguin-Muller-Toporov). It can be said that the conical model gives a good approximation to a hyperboloidal contact when A̅4. A̅ is expected to be an important index that validates the paraboloidal and conical approximation in a soft and adhesive contact.Anaerobic digestion (AD) is a promising biological process that converts waste into sustainable energy. To fully exploit AD's capability, we need to deepen our knowledge of the microbiota involved in this complex bioprocess. High-throughput methodologies open new perspectives to investigate the AD process at the molecular level, supported by recent data integration methodologies to extract relevant information. In this study, we investigated the link between microbial activity and substrate degradation in a lab-scale anaerobic codigestion experiment, where digesters were fed with nine different mixtures of three cosubstrates (fish waste, sewage sludge, and grass). Samples were profiled using 16S rRNA sequencing and untargeted metabolomics. In this article, we propose a suite of multivariate tools to statistically integrate these data and identify coordinated patterns between groups of microbial and metabolic profiles specific of each cosubstrate. Five main groups of features were successfully evidenced, including cadaverine degradation found to be associated with the activity of microorganisms from the order Clostridiales and the genus Methanosarcina. This study highlights the potential of data integration toward a comprehensive understanding of AD microbiota.Microcontact printing (μCP) techniques have sparked a surge of interests in microfabrication since they help produce arrays on a wide range of target substrates in a facile and efficient manner. Polydimethylsiloxane (PDMS), as a well-established material for stamps, has constraints resulting from its hydrophobicity and softness, and the replication of PDMS stamps usually requires rigid masters or processes using a photoresist. Herein, a novel μCP stamp based on cyclo-olefin polymer (COP) is produced through vacuum ultraviolet (VUV) lithography. 2,4,6,8-Tetramethylcyclotetrasiloxane is selectively deposited at the affinity-patterns on the COP surface, and these patterned siloxane films are converted into SiO x meanwhile protecting the COP beneath them from the VUV photoetching. By this means, a patterned relief is fabricated on the COP plates, resulting in a hydrophilic SiO x /COP μCP stamp with punch heights of ∼180 nm. The novelty arises from the simplicity of the master- and photoresist-free microstructuring, and the higher stiffness of SiO x /COP stamps prevents the deformation during pressing. Finally, an example μCP is given to transfer titania precursor gel and produce TiO2 micropatterns on flexible polymer substrates. The SiO x /COP stamps and the μCP of TiO2 provide simple and cost-effective patterning techniques, which should contribute to the future design and creation of flexible devices.In this work, omniphobic surfaces are developed by combining chemical etching and surface modification of aluminum. In the first step, hierarchical micro/nanostructuring is carried out by chemical etching. Thereafter, a perfluoropolyether is grafted onto the corrugated aluminum substrate, decreasing its surface free energy and turning the system omniphobic. The morphology and chemical composition of the developed surfaces are characterized. We observed a low affinity toward liquids, regardless of their chemical nature and surface tension. The surface shows superhydrophobic properties with a water contact angle of 160° and simultaneously strong oleophobic properties with a hexadecane contact angle of 141°. Furthermore, these omniphobic surfaces significantly delay the freezing time of water droplets to 5100 s, which is about 20-fold of the freezing time on pristine aluminum (260 s), and they even inhibit ice growth by repelling the incoming droplets prior to ice nucleation.We report an anomalous photoinduced reconstructing and dark self-healing process on Bi2O2S nanoplates by monitoring the time profile of open-circuit potential (OCP). When the light was switched on and off on the nanoplates, we observed pronounced and repeatable decrement-recovery cycles of the OCP signal, which are inexplicable by a rapid electron-hole separation-recombination process only as in a conventional semiconductor. It is proposed that upon irradiation, accumulation of photogenerated holes at the electrode surface caused oxidation of the S layers of Bi2O2S nanoplates into certain intermediates, which, when the light was turned off, were then reduced back to the original state by the electron back flow. Raman scattering spectroscopy provided te S-S vibrational signature of the intermediate, evidencing the hole oxidative dimerization of the S2- species and the inverse reductive S-S dissociation process. The photophysics and photochemistry of semiconductor nanoplates reported here may inspire the development of energy devices, switches, and memristors.A monolith bonding system has a high reliability for dissimilar material bonding. The epoxy monolith layer fabricated on a substrate guarantees bond strength by the anchor effect, regardless of the compatibility of the used materials. Designing a high-performance monolith bonding system requires the suppression of an interfacial failure between the monolith and the substrate. In this study, silane and phosphine coupling agents containing amino and epoxy groups were used to construct a robust interfacial structure between the monolith and the substrates such as glass and metals. The internal and interfacial monolith structures were characterized by three-dimensional X-ray imaging as a nondestructive observation method in addition to the scanning electron microscopy of the sample cross sections. The modification of the substrate-monolith interface using the coupling agents improved the strength of dissimilar material bonding of the glass and metal substrates in combination with thermoplastic resins such as poly(ethylene terephthalate) and polycarbonate bisphenol-A.
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