Seasonal variations and temporal instability of motorcyclist injury severity in Cambodia: Analyses based on a random parameter logit model with heterogeneity in means and variances.

Motorcycles are a prevalent mode of transportation in countries like Cambodia that experience distinct rainy and dry seasons. However, the safety concerns associated with motorcycling in this region have not been thoroughly investigated. This study addresses this research gap by examining the severity of motorcyclist injuries in Cambodia, considering the potential variations across seasons and the fluctuations in contributing factors over time.

The deubiquitinating enzyme USP11 regulates breast cancer progression by stabilizing PGAM5.

Breast cancer is common worldwide. Phosphoglycerate mutase 5 (PGAM5) belongs to the phosphoglycerate mutase family and plays an important role in many cancers. However, research on its role in breast cancer remains unclear.

A controllable interlayer shielding effect in twisted multilayer graphene quantum dots.

When multilayer graphene (MLG) is subjected to a vertical electric field, electrons traverse across the layers and its interlayer electrical conductance and shielding effect exhibit remarkable diversity, leading to exotic phenomena and diverse applications in photoelectric devices. The rearrangement of electrons induced by this external field is aptly described by polarizability, which quantifies the electronic response to the applied field. In this work, we have developed a polarizability decomposition scheme based on field-induced electron density variations computed using a first-principles approach.

An efficient and universal parallel algorithm for high-dimensional quantum dynamics in poly-atomic reactions.

This study presents a parallel algorithm for high-dimensional quantum dynamics simulations in poly atomic reactions, integrating distributed- and shared-memory models. The distributions of the wave function and potential energy matrix across message passing interface processes are based on bundled radial and angular dimensions, with implementations featuring either two- or one-sided communication schemes. Using realistic parameters for the H + NH3 reaction, performance assessment reveals linear scalability, exceeding 90% efficiency with up to 600 processors.

Identification of biomimetic nanoplatform-mediated delivery of si-ISG15 for treatment of triple-negative breast cancer.

Triple-negative breast cancer (TNBC) is recognized as the most malicious form of breast cancer and exhibits an alarming tendency for recurrence, a heightened propensity for metastasis, and an overwhelmingly grim prognosis. Therefore, effective therapy approaches for TNBC are urgently required. In this study, the interferon-stimulated gene 15 (ISG15) expression level was analyzed by bioinformatics and verified by Western blot analysis.

Revisiting ultrasmall phosphine-stabilized rhodium-doped gold clusters AuRh ( = 5, 6, 7, 8): geometric, electronic, and vibrational properties.

Incorporation of other transition metals in Au nanoclusters has been thriving recently due to its effect on their electronic and photophysical properties. Here, the ultrasmall phosphine-stabilized Rh-doped gold clusters AuRh ( = 5, 6, 7, 8), with metal core structures represented as fragments of a rhodium-centered icosahedron, are considered. The geometric and electronic properties of these nanoclusters are revisited and analyzed using density functional theory (DFT).

Facilitating mitigation of agricultural non-point source pollution and improving soil nutrient conditions: The role of low temperature co-pyrolysis biochar in nitrogen and phosphorus distribution.

The current study generated co-pyrolysis biochar by pyrolyzing rice straw and pig manure at 300 °C and subsequently applying it in a field. Co-pyrolysis biochar demonstrated superior efficiency in mitigating agricultural non-point source pollution compared to biochar derived from individual sources. Furthermore, it displayed notable capabilities in retaining and releasing nutrients, resulting in increased soil levels of total nitrogen, total phosphorus, and organic matter during the maturation stage of rice.

Regulating polystyrene glass transition temperature by varying the hydration levels of aromatic ring/Li interaction.

Polymer properties can be altered lithium ion doping, whereby adsorbed Li binds with HO within the polymer chain. However, direct spectroscopic evidence of the tightness of Li/HO binding in the solid state is limited, and the impact of Li on polymer sidechain packing is rarely reported. Here, we investigate a polystyrene/HO/LiCl system using solid-state NMR, from which we determined a dipolar coupling of 11.

In-situ retention of nitrogen, phosphorus in agricultural drainage and soil nutrients by biochar at different temperatures and the effects on soil microbial response.

This study conducted a two-year experiment to investigate the impacts of biochar with various temperatures (350 °C, 500 °C, and 650 °C), on the reduction of pollutants in agricultural runoff and the enhancement of soil fertility. The results showed that the biochar significantly reduced the concentrations of total nitrogen and total phosphorus in farmland runoff. Moreover, higher-temperature biochar demonstrated greater efficacy in decreasing pollutants in farmland drainage.

Evaluating the Use of Graph Neural Networks and Transfer Learning for Oral Bioavailability Prediction.

Oral bioavailability is a pharmacokinetic property that plays an important role in drug discovery. Recently developed computational models involve the use of molecular descriptors, fingerprints, and conventional machine-learning models. However, determining the type of molecular descriptors requires domain expert knowledge and time for feature selection.

Quantitative single-molecule study reveals site-specific photo-oxidation activities and kinetics on 2D g-CN.

We report the utilization of single-molecule fluorescence microscopy to quantify the photo-oxidation reaction kinetics on g-CN. The wrinkle structure shows the highest reactivity and direct dissociation rate. The basal plane exhibits the highest affinity to reactants and products and indirect dissociation rate constant, followed by edges and wrinkles.

quantitative single-molecule study of site-specific photocatalytic activity and dynamics on ultrathin g-CN nanosheets.

Graphitic carbon nitride (g-CN) has attracted extensive research attention in recent years due to its unique layered structure, facile synthetic route, visible-light-responsive nature, and excellent photocatalytic performance. However, an insightful investigation of site-specific catalytic activities and kinetics on g-CN is still warranted. Here, we fabricated ultrathin g-CN nanosheets through thermal exfoliation.

: Stacked Generalization with for Highly Accurate Predictions of Polymer Bandgap.

Recently, the Ramprasad group reported a quantitative structure-property relationship (QSPR) model for predicting the values of 4209 polymers, which yielded a test set score of 0.90 and a test set root-mean-square error (RMSE) score of 0.44 at a train/test split ratio of 80/20.

Prophylactic central lymph node dissection performed selectively with cN0 papillary thyroid carcinoma according to a risk-scoring model.

Background: This study aimed to explore the risk factors of central lymph node metastasis (CLNM) in patients with clinical central lymph node-negative papillary thyroid carcinoma (PTC), and emphasize the guidance of the risk scoring model for prophylactic central lymph node dissection (pCLND) in patients with clinical lymph node-negative (cN0) PTC.

Methods: A total of 582 patients with cN0 PTC who underwent unilateral/bilateral thyroidectomy and prophylactic central lymph node dissection (pCLND) in the Affiliated Hospital of Nantong University from January 2020 to February 2021 were retrospectively analyzed. Univariate and multivariate analyses were performed to determine the risk factors of cN0 PTC.

Observing the Fluctuation Dynamics of Dative Bonds Using Two-Dimensional Electronic Spectroscopy.

We perform two-dimensional electronic spectroscopy on chlorophyll (Chl) and molecules in aprotic solvents of different Lewis basicity. By analyzing the ultrafast spectral diffusion dynamics of the Q transition, we show that a certain timescale of the spectral diffusion dynamics is affected by the solvents' Lewis basicity. Control experiments with Chlorin-e6-a Chl molecule analog-and time-dependent density functional theory calculations confirm that we are directly probing the fluctuation dynamics of the dative bond between the solvent's lone pair and the Mg center in Chls that is responsible for the Lewis basicity.

Different T-cell subsets in glioblastoma multiforme and targeted immunotherapy.

Glioblastoma multiforme (GBM) is a brain tumor with a high mortality rate. Surgical resection combined with radiotherapy and chemotherapy is the standard treatment for GBM patients, but the 5-year survival rate of patients despite this treatment is low. Immunotherapy has attracted increasing attention in recent years.

Catalytic Approach toward Chiral P,N-Chelate Complexes Utilizing the Asymmetric Hydrophosphination Protocol.

A synthetic procedure for obtaining a chiral P,N ligand was developed by exploiting the versatility of the asymmetric hydrophosphination protocol catalyzed by a phosphapalladacycle complex. The addition of the synthesized ligand to various metal sources led to the generation of chiral and enantioenriched chelate complexes, which can be useful prototypes for catalyst design in the future. The resulting coordination compounds were comprehensively characterized by solid-state (X-ray crystallography) and solution-based (one- and two-dimensional NMR spectroscopy) techniques and natural bond orbital (density functional theory) analysis to determine their structural and key electronic features.

Weighted persistent homology for biomolecular data analysis.

In this paper, we systematically review weighted persistent homology (WPH) models and their applications in biomolecular data analysis. Essentially, the weight value, which reflects physical, chemical and biological properties, can be assigned to vertices (atom centers), edges (bonds), or higher order simplexes (cluster of atoms), depending on the biomolecular structure, function, and dynamics properties. Further, we propose the first localized weighted persistent homology (LWPH).

Ultrafast dissociative ionization and large-amplitude vibrational wave packet dynamics of strong-field-ionized di-iodomethane.

We employ few-cycle pulses to strong-field-ionize di-iodomethane (CHI) and femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy to investigate the subsequent ultrafast dissociative ionization and vibrational wave packet dynamics. Probing in the spectral region of the I 4d core-level transitions, the time-resolved XUV differential absorption spectra reveal the population of several electronic states of CHI by strong-field ionization. Global analysis reveals three distinct time scales for the observed dynamics: 20 ± 2 fs, 49 ± 6 fs, and 157 ± 9 fs, ascribed to relaxation of the CHI parent ion from the Franck-Condon region, dissociation of high-lying excited states of CHI to I (P), CHI, and I (Π), and dissociation of CHI to I (P) and CHI, respectively.

Metal-Free Fast Azidation by Using Tetrabutylammonium Azide: Effective Synthesis of Alkyl Azides and Well-Defined Azido-End Polymethacrylates.

An effective method to synthesize azido-end polymethacrylates from tetrabutylammonium azide (BNN ) in a nonpolar solvent (toluene) was developed. Several low-mass alkyl halides were reacted with BNN in toluene as model reactions and the rate constants of these reactions were determined, to confirm fast BNN azidation for tertiary and secondary halides. The end-group transformation of halide-end polymethacrylates was effective and nearly quantitative.

Catalytic and Mechanistic Developments of the Nickel(II) Pincer Complex-Catalyzed Hydroarsination Reaction.

Synthetic challenges have significantly slowed the development of the catalytic asymmetric hydroarsination reaction despite it being a highly attractive C-As bond formation methodology. In addition, there is a poor understanding of the main reaction steps in such reactions which limit further development in the field. Herein, key intermediates of the hydroarsination reaction catalyzed by a PCP Ni -Cl pincer complex are presented upon investigating the reaction with DFT calculations, conductivity measurements, NMR spectroscopy, and catalytic screening.

One-Step Construction of Fluorenone-Based Donor-Acceptor-Type Conjugated Polymers via Direct Arylation Polymerization for Cell-Imaging Applications.

Direct arylation polymerization (DARP) is a novel approach to obtain conjugated polymers (CPs) through the straightforward C-H activation of monomer building blocks. In this work, a convenient DARP method with high efficiency and excellent regioselectivity is developed to synthesize a series of donor-acceptor (D-A)-type CPs composed of electron-acceptor moiety fluorenones (FOs) and various electron-donor moieties. CPs with different band gaps are obtained in good yields and display large Stokes shifts up to 295 nm.

Catalytic asymmetric acetalization of carboxylic acids for access to chiral phthalidyl ester prodrugs.

Carboxylic acids are common moieties in medicines. They can be converted to phthalidyl esters as prodrugs. Unfortunately, phthalidyl esters are now mostly prepared in racemic forms.