Grothtermansen7463

A systematic investigation of the experimental conditions for the chemical exfoliation of MoS2 using n-butyllithium as intercalating agent has been carried out to unravel the effect of reaction time and temperature for maximizing the percentage of monolayer thick-flakes and achieve a control over the content of metallic 1T vs. semiconductive 2H phases, thereby tuning the electrical properties of ultrathin MoS2 few-layer thick films.Asia Pacific (AP) is the largest regional vehicle market and accounted for 48% of global sales in 2019. Air quality is a pressing issue in many AP countries and together with increased vehicle sales has led to intense scrutiny of vehicle emissions. The heterogeneity of socio-economic features and transportation patterns in AP countries has resulted in different emission levels and control policies. We present an assessment of the historical and future emissions of on-road transportation and strategies to tackle emission challenges. First, we collected historical country-level population, economic development, vehicle ownership, and transportation policy data from 1900 to 2020, and forecast future development of on-road transportation activity (both passenger and freight) based on its historical relationship with socio-economic development through 2050. We considered major countries (China, India, Japan, South Korea, Australia) individually and other AP countries as a group. Second, we generated a series of em and new technologies are adopted according to national plans, road transportation GHG emissions in AP peak in approximately 2040.Photoactivatable diazidodihydroxido Pt(iv) complex trans,trans,trans-[Pt(N3)2(OH)2(py)2] (1; py = pyridine) is a promising anticancer agent which can be activated by visible light to induce cancer cell death. DNA has been thought to be involved in the mechanism of action of this kind of Pt(iv) prodrug. However, the detailed photodecomposition pathways of complex 1 and its interaction modes with DNA are complex. Herein we report that upon light irradiation complex 1 can bind to all four nucleosides covalently with the reduced Pt(ii) species. Moreover, apart from the covalent coordination, various oxidation adducts of these four nucleosides induced by the reactive oxidative species (ROS) generated during the photoactivation of the complex 1 have also been identified, especially the induced oxidation of adenosine and cytidine which was firstly reported for this kind of photoactivatable Pt(iv) prodrug. Such dual-action may contribute to the highly potent photo-antiproliferativity of complex 1 towards cancer cells, which may account for the unique mechanism of action of the photoactivatable diazido Pt(iv) anticancer complexes.As a new antiperovskite nitride, ZnFe3N was synthesized and characterized by almost completely substituting iron atoms at corner positions of γ'-Fe4N. The magnetic interactions of the system with the space group Pm3[combining macron]m are fully investigated. The critical behavior was investigated based on the measured magnetic data around the ferromagnetic phase transition temperature. Selleckchem BAY 2416964 In this work, the values of critical exponents (β, γ and δ) were obtained systematically using the Kouvel-Fisher method in the critical region. The Widom scaling law (δ = 1 + γβ-1) and the scaling equation (m = f±(h)) were used to reveal the reliability of these values. The values of the critical exponents (β = 0.325, γ = 1.228, and δ = 4.778) are different from those predicted by the three-dimensional (3D) Heisenberg model and mean-field model, and are very close to those of the 3D-Ising model. Combined with ESR analysis, the spin clusters induced by changes in chemical bonds are considered to be the cause for the existence of an anisotropic short-range ordered state in this ferromagnetic system.Chiral α-hydroxy-β-lactams are key fragments of many bioactive compounds and antibiotics, and the development of efficient synthetic methods for these compounds is of great value. The highly enantioselective dynamic kinetic resolution (DKR) of α-keto-β-lactams was realized via a novel proton shuttling strategy. A wide range of α-keto-β-lactams were reduced efficiently and enantioselectively by Ni-catalyzed asymmetric hydrogenation, providing the corresponding α-hydroxy-β-lactam derivatives with high yields and enantioselectivities (up to 92% yield, up to 94% ee). Deuterium-labelling experiments indicate that phenylphosphinic acid plays a pivotal role in the DKR of α-keto-β-lactams by promoting the enolization process. The synthetic potential of this protocol was demonstrated by its application in the synthesis of a key intermediate of Taxol and (+)-epi-Cytoxazone.Herein, we report the synthesis and total structure of a Cu-rich alloy nanocluster protected by twelve adamantanethiolate ligands, i.e., [Ag13Cu10(SAdm)12]X3 (-SAdm = SC10H15, X = counterion), which was confirmed by single-crystal X-ray structure determination and electrospray ionization mass spectrometry (ESI-MS). X-ray crystallographic analysis indicated that [Ag13Cu10(SAdm)12]X3 consisted of an icosahedral Ag13 core, covered by a cage-like shell of Cu10(SAdm)12. Furthermore, density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations on the geometric and electronic structures and KS orbitals and UV-vis spectroscopy were performed on the model [Ag13Cu10(SMe)12]3+ and its monometallic analog [Ag23(SMe)12]3+. This work will deepen the understanding of core-shell Ag-Cu alloy nanoclusters.We have developed an efficient protocol using our two-layer Molecules-in-Molecules (MIM2) fragmentation-based quantum chemical method for the prediction of NMR chemical shifts of large biomolecules. To investigate the performance of our fragmentation approach and demonstrate its applicability, MIM-NMR calculations are first calibrated on a test set of six proteins. The MIM2-NMR method yields a mean absolute deviation (MAD) from unfragmented full molecule calculations of 0.01 ppm for 1H and 0.06 ppm for 13C chemical shifts. Thus, the errors from fragmentation are only about 3% of our target accuracy of ∼0.3 ppm for 1H and 2-3 ppm for 13C chemical shifts. To compare with experimental chemical shifts, a standard protocol is first derived using two smaller proteins 2LHY (176 atoms) and 2LI1 (146 atoms) for obtaining an appropriate protein structure for NMR chemical shift calculations. The effect of the solvent environment on the calculated NMR chemical shifts is incorporated through implicit, explicit, or explicit-implicit solvation models. The expensive first solvation shell calculations are replaced by a micro-solvation model in which only the immediate interaction between the protein and the explicit solvation environment is considered. A single explicit water molecule for each amine and amide proton is found to be sufficient to yield accurate results for 1H chemical shifts. The 1H and 13C NMR chemical shifts calculated using our protocol give excellent agreement with experiments for two larger proteins, 2MC5 (the helical part with 265 atoms) and 3UMK (33 residue slice with 547 atoms). Overall, our target accuracy of ∼0.3 ppm for 1H and ∼2-3 ppm for 13C has been achieved for the larger proteins. The proposed MIM-NMR method is accurate and computationally cost-effective and should be applicable to study a wide range of large proteins.Metal-organic frameworks (MOFs) have been proposed as biocompatible candidates for the targeted intracellular delivery of chemotherapeutic payloads, but the site of drug loading and subsequent effect on intracellular release is often overlooked. Here, we analyze doxorubicin delivery to cancer cells by MIL-101(Cr) and UiO-66 in real time. Having experimentally and computationally verified that doxorubicin is pore loaded in MIL-101(Cr) and surface loaded on UiO-66, different time-dependent cytotoxicity profiles are observed by real-time cell analysis and confocal microscopy. The attenuated release of aggregated doxorubicin from the surface of Dox@UiO-66 results in a 12 to 16 h induction of cytotoxicity, while rapid release of pore-dispersed doxorubicin from Dox@MIL-101(Cr) leads to significantly higher intranuclear localization and rapid cell death. In verifying real-time cell analysis as a versatile tool to assess biocompatibility and drug delivery, we show that the localization of drugs in (or on) MOF nanoparticles controls delivery profiles and is key to understanding in vitro modes of action.Since the novel coronavirus emerged in late December, 2019 in Wuhan, China, millions of people have been infected and thousands of patients have died. Fever and dyspnea are the most common symptoms of infection with SARS-CoV-2. However, these symptoms are neither specific nor diagnostic for COVID-19. Symptom overlap between COVID-19 and some other conditions may lead other diseases to be missed and underdiagnosed. Just like COVID-19, pulmonary thromboembolism (PTE) and pulmonary infarction may present with fever and respiratory symptoms. Since COVID-19 emerged and spread worldwide, many clinicians are focused on diagnosis and treatment of this novel viral infection. Hence, other diseases presenting with the same symptoms as COVID-19 may remain underdiagnosed. Here, we report three cases of PTE and pulmonary infarction presenting with fever and respiratory symptoms mimicking COVID-19.

Differentiating actual epileptic seizures (ESs) from psychogenic non-epileptic seizures (PNES) is of great interest. This study compares the serum proteomics of patients diagnosed with ESs and PNES.

Eight patients with seizure (4 with PNES and 4 with TLE (temporal lope epilepsy)) were enrolled in this comparative study. Venous blood samples were drawn during the first hour following the seizure. Standard protein purification technique was employed and proteins were subsequently separated via 2-D electrophoresis. After comparison of the serum proteomes from the two groups, protein expression was analyzed. The differentially expressed bands were determined using both matrix-assisted laser ionization time-of-flight (MALDI/TOF) and electrospray ionization quadruple mass spectrometry (MS).

This study identified 361 proteins, the expression of 110 proteins increased, and 87 proteins decreased in the PNES group compared with TLE group. Four separate proteins were finally identified with MALDI/TOF MS analysis. Compared with PNES group, alpha 1-acid glycoprotein, ceruloplasmin, and S100-β were down-regulated and malate dehydrogenase 2 was up-regulated in the serum of TLE patients.

Our results indicated that changes in serum levels of S100-β, ceruloplasmin, alpha 1-acid glycoprotein 1, and malate dehydrogenase 2 after seizure could be introduced as potential markers to differentiate ES from PNES; however, more advanced studies are required to reach a better understanding of the underlying mechanisms.

Our results indicated that changes in serum levels of S100-β, ceruloplasmin, alpha 1-acid glycoprotein 1, and malate dehydrogenase 2 after seizure could be introduced as potential markers to differentiate ES from PNES; however, more advanced studies are required to reach a better understanding of the underlying mechanisms.

Some clinical decision rules have been developed to identify minor head trauma (MHT) patients in need of brain computed tomography (CT) scan for detection of possible traumatic brain injuries (TBIs). This study aimed to evaluate the performance of American College of Emergency Physicians (ACEP) recommendations in this regard.

This study is a cross-sectional study of MHT (GCS 13-15) cases who referred to emergency department of a level one trauma center, Mashhad, Iran, from October 2017 to March 2018. The screening performance characteristics of ACEP recommendations for performing brain CT scan in these patients were calculated.

500 patients with a mean age of 37.97 ± 15.96 years were evaluated. Based on level one recommendations, 73 (14.6 %) patients had to be assessed by brain CT scan. 67 (91.8%) were assessed and 6 (8.2%) were not assessed based on decision of their in-charge physician. According to level two recommendations, 125 (25.0%) patients did not need brain CT scan, 85 (68%) of whom had been assessed (all normal).