Publications by authors named "Yujuan Xie"

The short lifetime of blue quantum dots (QDs) in the electroluminescence process is indeed one of the main obstacles that hinder their applications in new display technologies. One of the speculations about the short lifespan is believed to be the reduction reactions at the interface between the QD and the ligand caused by electron injection, but little is known about how the reactions proceed. The evolution of geometrical and electronic structures of ligated (CdSe) is simulated with the real-time time-dependent density functional theory (rt-TDDFT) method.

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Modeling nonadiabatic conical intersection dynamics is critical for understanding a wide range of photophysical, photochemical, and biological phenomena. Here we develop a nonadiabatic conical intersection wave packet dynamic method in the local diabatic representation using Smolyak sparse grids. Employing sparse grids avoids the direct-product grids in configuration space and alleviates the exponential scaling of computation costs with the molecular size.

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Article Synopsis
  • - New materials for extracting precious metals from electronic waste are crucial, leading to the creation of UiO-66-NCS, a modified version of the Zr-MOF UiO-66-NH, which shows promising results for gold recovery.
  • - UiO-66-NCS demonstrated a high adsorption capacity of 675.5 mg/g and achieved quick adsorption equilibrium in about 120 minutes, following pseudo-second-order kinetics and a Langmuir-type isotherm for Au(III).
  • - Characterization techniques confirmed that gold recovery involves coordination and reduction processes, yielding uniformly dispersed Au(0) within the material; UiO-66-NCS also shows potential for cyclic regeneration and effective binding to gold ions.
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The efficient and stable electroluminescence of quantum dots (QDs) is of great importance in their applications in new display technologies. The short service life of blue QDs, however, hinders their development and commercialization. Different mechanisms have been proposed for the destabilization of QDs in electroluminescent processes.

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Article Synopsis
  • - The study investigates the role of trimethylamine-N-oxide (TMAO) in osteoporosis, highlighting its impact on osteoclast differentiation and bone resorption, particularly in relation to an imbalance in gut microbes and oxidative stress.
  • - Results indicate that TMAO significantly increases osteoclast formation and bone resorption in a dose-dependent manner by activating the NF-κB signaling pathway, along with raising oxidative stress and inflammation levels.
  • - These findings suggest that TMAO could be a potential target for future research and treatment strategies for osteoporosis, emphasizing the need for further investigation in both academic and clinical settings.
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Objective: The purpose of this study is to explore the application value of two-dimensional ultrasound and shear wave elastography (SWE) in the multidimensional evaluation of diastasis recti abdominis (DRA) during different gestational periods.

Methods: A cohort of 202 gravidas that were examined in our hospital between June 2021 and September 2022 were selected for the purpose of the study, which included 26 cases with <14 weeks of pregnancy, 36 cases in the 14th-27th week of pregnancy, 36 cases in the 28th-34th week of pregnancy, 32 cases in the 35th-38th week of pregnancy, 45 cases at 42 days postpartum, and 27 cases at 3 months postpartum. The inter-rectus distance (IRD) and the thickness in each gestational period were measured, and Young's modulus of the rectus abdominis at different gestational periods was measured using SWE by two sonographers.

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Article Synopsis
  • Capparis spinosa L. fruits (CSF) are traditionally used in Uyghur folk medicine to treat rheumatic diseases, but their high doses can cause severe skin irritation, limiting their long-term use.
  • This study systematically examined how CSF affects the skin by observing morphological and histological changes in mice, focusing on irritation responses and the identification of irritant components.
  • Results showed that CSF caused significant skin irritation resembling contact dermatitis, with the ethyl acetate fraction identified as the main irritant, containing compounds like kaempferol and gallic acid that increase inflammatory cytokines.
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The dielectric properties in semiconductor quantum dots are crucial for exciton formation, migration, and recombination. Different from 3D bulk materials, the dielectric response is, however, ambiguous for the small-sized 0D dots in which the effect of outer atoms on the inner atoms is usually described qualitatively. Based on the first-principles calculated electron density, the polarizability of the core-shell CdSe@ZnS wurtzite quantum dots is decomposed into the distributional contributions among which the dipole polarizability of the core is proposed to measure the shell effect on the dielectric properties of core-shell quantum dots.

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Ethnopharmacological Relevance: Herbs, along with the use of herb-drug interactions (HDIs) to combat diseases, are increasing in popularity worldwide. HDIs have two effects: favorable interactions that tend to improve therapeutic outcomes and/or minimize the toxic effects of drugs, and unfavorable interactions aggravating the condition of patients. Panax notoginseng (Burk.

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Disclosed herein is an efficient strategy for the synthesis of 2,4,5-trisubstituted pyridines via CuI/NBS-catalyzed formal intermolecular [2+2+2] cycloaddition of easily available primary amines and nonactivated terminal alkynes. Moreover, this given reaction features a new mode of cycloaddition with high regio- and chemoselectivity, good atom- and step-economy, broad substrate scope, and wide functional group compatibility. Further mechanism studies indicate that this transformation starts with oxidative alkynylation of the amine to form a propargylamine intermediate, followed by radical addition to the alkyne and intramolecular cycloaddition, delivering the pharmacologically interesting multisubstituted pyridines.

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Ethnopharmacological Relevance: Asari Radix et Rhizoma (ARR), including 3 major plants of genus Asarum Linn, A. heterotropoides Fr. Schmidt var.

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Carboxylic acids are widely found in natural products and bioactive molecules and have served as raw material compounds in industry. We now report the first example of copper(I)-catalyzed carboxyl transfer annulation of propiolic acids with amines, thereby chemodivergently constructing the oxazolidine-2-ones. In this reaction, two kinds of key propargyamine intermediates were formed through sequential CuI/NBS-catalyzed oxidative deamination/decarboxylative alkynylation or CuI-catalyzed decarboxylative hydroamination/alkynylation.

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Phase transition describes a mutational behavior of matter states at a critical transition temperature or external field. Despite the phase-transition orders are well sorted by classic thermodynamic theory, ambiguous situations interposed between the first- and second-order transitions were exposed one after another. Here, we report discovery of phase-transition frustration near a tricritical composition point in ferroelectric Pb(ZrTi)O.

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The present study aimed to explore the predictive ability of an ultrasound linear regression equation in patients undergoing endovascular stent placement (ESP) to treat carotid artery stenosis-induced ischemic stroke. Pearson's correlation coefficient of actual improvement rate (IR) and 10 preoperative ultrasound indices in the carotid arteries of 64 patients who underwent ESP were retrospectively analyzed. A predictive ultrasound model for the fitted IR after ESP was established.

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Technologically important properties of ferroic materials are determined by their intricate response to external stimuli. This response is driven by distortions of the crystal structure and/or by domain wall motion. Experimental separation of these two mechanisms is a challenging problem which has not been solved so far.

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Ligand passivation is often used to suppress the surface trap states of semiconductor quantum dots (QDs) for their continuous photoluminescence output. The suppression process is related to the electrophilic/nucleophilic activity of surface atoms that varies with the structure and size of QD and the electron donating/accepting nature of ligand. Based on first-principles-based descriptors and cluster models, the electrophilic/nucleophilic activities of bare and chloride-coated CdSe clusters were studied to reveal the suppression mechanism of Cl-passivated QDs and compared to experimental observations.

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This study aimed to assess the application of ultrasonography for preoperative diagnosis of retroperitoneal fibrosis (RPF). A total of 51 patients with clinically suspected RPF underwent transabdominal ultrasonography and ultrasound-guided histopathologic biopsy (tAU-UGHB). Retroperitoneal fibrosis was diagnosed in 35 patients; of these, 31 cases (88.

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PbZr(1-x)Ti(x)O3 (PZT) and Pb(Mg1/3Nb2/3)(1-x)Ti(x)O3 (PMN-xPT) are complex lead-oxide perovskites that display exceptional piezoelectric properties for pseudorhombohedral compositions near a tetragonal phase boundary. In PZT these compositions are ferroelectrics, but in PMN-xPT they are relaxors because the dielectric permittivity is frequency dependent and exhibits non-Arrhenius behavior. We show that the nanoscale structure unique to PMN-xPT and other lead-oxide perovskite relaxors is absent in PZT and correlates with a greater than 100% enhancement of the longitudinal piezoelectric coefficient in PMN-xPT relative to that in PZT.

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Ceramics of a new ternary solid solution system, xBi(Zn(1/2)Ti(1/2))O(3-yPbTiO(3)z)PbZrO(3) (xBZT-yPT-zPZ), with compositions along the solubility limit curve are prepared by solid-state reaction and sintering technique. Two morphotropic phase boundaries (MPBs) separating the orthorhombic and tetragonal (MPB(O-T)) phases and the tetragonal and rhombohedral (MPB(T-R)) phases, respectively, are observed with increasing z (0.10 ≤ x ≤ 0.

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A low-temperature hydrocarbon-degrading strain T7-2 was isolated from sea-mud of Bohai polluted area and identified as Rhodococcus erythropolis, which could use diesel oil as carbon source. The optimal temperature and pH for the strain utilizing ethanol was 15 degrees C and 7.8, and the optimal concentration of ethanol and the seed culture was 0.

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