Notes

Intramedullary nailing versus non-surgical plating inside the treatment of distal tibial extra-articular fractures: Evaluation regarding expense evaluation in Egypr.
The catalytic intermolecular diamination of unactivated alkenes with electron-rich amino sources is a challenge. Herein, by employing a directing-group strategy, a copper-catalyzed diamination of unactivated alkenes was realized. Symmetrical diamines were efficiently produced in a highly diastereoselective manner with readily available dialkylamines as amino sources, while a one-pot and two-step operation was necessary to produce the unsymmetrical diamines. These reactions were proposed to proceed through aziridinium intermediates.The Si(100) surface carbonization mechanisms by acetylene are explored using density functional theory calculations combined with microkinetic simulations. The most stable acetylene adsorption geometries and their subsequent decomposition mechanisms to form a carbon dimer on the Si surface are investigated. Microkinetics simulations are further used to examine the optimal reaction conditions for obtaining a single-crystalline silicon carbide (SiC). We find that the carbon dimer (C2*) as an end-bridge structure can be formed at 560 K, and the maximum of C2* can be obtained near 640 K. The acetylene adsorbed via the di-σ configuration starts to dehydrogenate when the heating rate is too fast and will form two possible carbon dimers (di-C2* and C2*), which will lead to a polycrystalline SiC buffer layer. We predict that 750 K and 10-6 bar will be the optimum temperature and pressure for obtaining a single-crystalline SiC buffer layer, respectively.We have previously reported ferromagnetism evinced by a large hysteretic anomalous Hall effect in twisted bilayer graphene (tBLG). Subsequent measurements of a quantized Hall resistance and small longitudinal resistance confirmed that this magnetic state is a Chern insulator. Here, we report that when tilting the sample in an external magnetic field, the ferromagnetism is highly anisotropic. Because spin-orbit coupling is weak in graphene, such anisotropy is unlikely to come from spin but rather favors theories in which the ferromagnetism is orbital. We know of no other case in which ferromagnetism has a purely orbital origin. For an applied in-plane field larger than 5 T, the out-of-plane magnetization is destroyed, suggesting a transition to a new phase.The rational tuning of the electrophilicity of the allylpalladium intermediates enables the regioselectively intramolecular 1,2-addition of enynol in the presence of aminal. This aminomethylation and cyclization reaction via C-N bond activation and intramolecular nucleophilic addition provides a rare example for the synthesis of O-containing heterocycle-confined 1,3-dienes, which is of synthetic potential for further derivatization. TG003 concentration The method possesses broad substrate generality as well as functional group compatibility and efficiently affords a wide range of desired products with 5-, 6-, and 8-membered O-containing heterocycles with various functional groups.Reactive force fields provide an affordable model for simulating chemical reactions at a fraction of the cost of quantum mechanical approaches. However, classically accounting for chemical reactivity often comes at the expense of accuracy and transferability, while computational cost is still large relative to nonreactive force fields. In this Perspective, we summarize recent efforts for improving the performance of reactive force fields in these three areas with a focus on the ReaxFF theoretical model. To improve accuracy, we describe recent reformulations of charge equilibration schemes to overcome unphysical long-range charge transfer, new ReaxFF models that account for explicit electrons, and corrections for energy conservation issues of the ReaxFF model. To enhance transferability we also highlight new advances to include explicit treatment of electrons in the ReaxFF and hybrid nonreactive/reactive simulations that make it possible to model charge transfer, redox chemistry, and large systems such as reverse micelles within the framework of a reactive force field. To address the computational cost, we review recent work in extended Lagrangian schemes and matrix preconditioners for accelerating the charge equilibration method component of ReaxFF and improvements in its software performance in LAMMPS.The lattice strain of a perovskite film is vital to the controllable growth and charge transport in perovskite solar cells (PSCs). In this work, a lead chloride (PbCl2) assisted crystallization (LCAC) protocol is introduced for releasing the strain across the interface of a NiOx/perovskite, which induces a preferred (h00) crystal plane growth and grain homogenization. PSCs with LCAC show a facilitated charge extraction and suppressed nonradiative recombination. Thanks to the controlled film growth and strain-released interface, the inverted MAPbI3 (MA = methylammonium) PSC devices with LCAC deliver a power conversion efficiency (PCE) over 20% with a short-circuit current density (Jsc) of 23.60 mA cm-2, which is obviously higher than that of the control device with a PCE of 18.36% and a Jsc of 21.74 mA cm-2. Meanwhile, the LCAC devices maintain 80% of their initial efficiency after being exposed to an ambient atmosphere with a relative humidity of 40% over 1000 h in the dark.Passive cooling materials that spontaneously cool an object are promising choices for mitigating the global energy crisis. However, these cooling effects are usually weakened or lost when dust contaminates the surface structure, greatly restricting their applications. In this work, a robust hierarchical porous polytetrafluoroethylene (PTFE) film with coral-like micro/nanostructures is generated by a facile and efficient femtosecond laser ablation technique. Owing to its unique micro/nanostructures, the as-prepared surface exhibits an outstanding self-cleaning function for various liquids with ultralow adhesion. This self-cleaning characteristic enhances the durability of its passive cooling effect. It is demonstrated that the titanium (Ti) sheet covered with laser-ablated PTFE film can realize a maximum temperature decrease of 4 and 10 °C compared to the Ti sheet covered with pristine PTFE film and uncovered, respectively. This study reveals that femtosecond laser micromachining is a facile and feasible avenue to produce robust self-cleaning passive cooling devices.The surface sensitivity and lack of dielectric screening in two-dimensional (2D) materials provide numerous intriguing opportunities to tailor their properties using adsorbed π-electron organic molecules. These organic-2D mixed-dimensional heterojunctions are often considered solely in terms of their energy level alignment, i.e., the relative energies of the frontier molecular orbitals versus the 2D material conduction and valence band edges. While this simple model is frequently adequate to describe doping and photoinduced charge transfer, the tools of molecular chemistry enable additional manipulation of properties in organic-2D heterojunctions that are not accessible in other solid-state systems. Fully exploiting these possibilities requires consideration of the details of the organic adlayer beyond its energy level alignment, including hybridization and electrostatics, molecular orientation and thin-film morphology, nonfrontier orbitals and defects, excitonic states, spin, and chirality. This Perspective explores how these relatively overlooked molecular properties offer unique opportunities for tuning optical and electronic characteristics, thereby guiding the rational design of organic-2D mixed-dimensional heterojunctions with emergent properties.Here, we present the Universal Spectrum Explorer (USE), a web-based tool based on IPSA for cross-resource (peptide) spectrum visualization and comparison (https//www.proteomicsdb.org/use/). Mass spectra under investigation can be either provided manually by the user (table format) or automatically retrieved from online repositories supporting access to spectral data via the universal spectrum identifier (USI), or requested from other resources and services implementing a newly designed REST interface. As a proof of principle, we implemented such an interface in ProteomicsDB thereby allowing the retrieval of spectra acquired within the ProteomeTools project or real-time prediction of tandem mass spectra from the deep learning framework Prosit. Annotated mirror spectrum plots can be exported from the USE as editable scalable high-quality vector graphics. The USE was designed and implemented with minimal external dependencies allowing local usage and integration into other web sites (https//github.com/kusterlab/universal_spectrum_explorer).This Communication describes a new thermal desorption/pyrolysis vacuum-assisted plasma ionization (pyro-VaPI) ion source coupled to ion mobility-mass spectrometry (IM-MS) for insoluble polymer analysis. Pyro-VaPI combines a pyrolysis device, soft ambient plasma ionization, IM, and MS into a single platform for polymer analysis with minimal sample preparation. Nylons, a widely used and well-studied thermoplastic, were chosen to evaluate the pyro-VaPI performance. Six different nylon polymers were studied and characterized. With the application of IM-MS, two different isobars for the protonated cyclic dimers of 6-6, 6-9, 6-10, and 6-12 nylon and two isobars for the cyclic tetramer of nylon-6 were detected at 200 °C. These isobars were observed at different heating times, with the species drifting faster in the IM cell appearing several minutes after the slower drifting species. To the best of our knowledge, these isobaric dimers and tetramers have not been previously reported, indicating that pyro-VaPI IM-MS is a useful tool for the structural characterization of heated or pyrolyzed polymers.The family of group IV-VI monochalcogenides has an atomically puckered layered structure, and their atomic bond configuration suggests the possibility for the realization of various polymorphs. Here, we report the synthesis of the first hexagonal polymorph from the family of group IV-VI monochalcogenides, which is conventionally orthorhombic. Recently predicted four-atomic-thick hexagonal GeSe, so-called γ-GeSe, is synthesized and clearly identified by complementary structural characterizations, including elemental analysis, electron diffraction, high-resolution transmission electron microscopy imaging, and polarized Raman spectroscopy. The electrical and optical measurements indicate that synthesized γ-GeSe exhibits high electrical conductivity of 3 × 105 S/m, which is comparable to those of other two-dimensional layered semimetallic crystals. Moreover, γ-GeSe can be directly grown on h-BN substrates, demonstrating a bottom-up approach for constructing vertical van der Waals heterostructures incorporating γ-GeSe. The newly identified crystal symmetry of γ-GeSe warrants further studies on various physical properties of γ-GeSe.PROTACs (proteolysis targeting chimeras) are an emerging class of promising therapeutic modalities that degrade intracellular protein targets by hijacking the cellular ubiquitin-proteasome system. However, potential toxicity of PROTACs in normal cells due to the off-tissue on-target degradation effect limits their clinical applications. Precise control of a PROTAC's on-target degradation activity in a tissue-selective manner could minimize potential toxicity/side-effects. To this end, we developed a cancer cell selective delivery strategy for PROTACs by conjugating a folate group to a ligand of the VHL E3 ubiquitin ligase, to achieve targeted degradation of proteins of interest (POIs) in cancer cells versus noncancerous normal cells. We show that our folate-PROTACs, including BRD PROTAC (folate-ARV-771), MEK PROTAC (folate-MS432), and ALK PROTAC (folate-MS99), are capable of degrading BRDs, MEKs, and ALK, respectively, in a folate receptor-dependent manner in cancer cells. This design provides a generalizable platform for PROTACs to achieve selective degradation of POIs in cancer cells.
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