Insight into Interfacial Heat Transfer of ß-Ga2O3/Diamond Heterostructures via the Machine Learning Potential.

ß-Ga2O3 is an ultrawide-band gap semiconductor with excellent potential for high-power and ultraviolet optoelectronic device applications. Low thermal conductivity is one of the major obstacles to enable the full performance of ß-Ga2O3-based devices. A promising solution for this problem is to integrate ß-Ga2O3 with a diamond heat sink. However, the thermal properties of the ß-Ga2O3/diamond heterostructures after the interfacial bonding have not been studied extensively, which are influenced by the crystal orientations and interfacial atoms for the ß-Ga2O3 and diamond interfaces. In this work, molecular dynamics simulations based on machine learning potential have been adopted to investigate the crystal-orientation-dependent and interfacial-atom-dependent thermal boundary resistance (TBR) of the ß-Ga2O3/diamond heterostructure after interfacial bonding. The differences in TBR at different interfaces are explained in detail through the explorations of thermal conductivity value, thermal conductivity spectra, vibration density of states, and interfacial structures. Based on the above explorations, a further understanding of the influence of different crystal orientations and interfacial atoms on the ß-Ga2O3/diamond heterostructure was achieved. Finally, insightful optimization strategies have been proposed in the study, which could pave the way for better thermal design and management of ß-Ga2O3/diamond heterostructures according to guidance in the selection of the crystal orientations and interfacial atoms of the ß-Ga2O3 and diamond interfaces.

Calcite carbonate sinks low-density plastic debris in open oceans.

The vertical settling of plastic debris in oceans is poorly understood. A large share of low-density microplastics (LDMPs) are largely absent from sea surfaces. The present study employs a model that considers the potential of an overlooked microbially induced calcium carbonate precipitation (MICP) process and new motion equations for irregular LDMPs. Here we show that the motion of LDMPs in the present model, exhibiting a damped oscillation pattern, is quite different from that in biofouling models. Furthermore, LDMPs in the size range of 10-200 µm are most likely to gain sufficient density at the biofouling/MICP stage to independently sink to the ocean floor with relatively small drag coefficients, potentially explaining the selective enrichment of LDMPs in the oceanic sediment. The size and shape exhibit strong non-linear effects on the settling patterns of LDMPs. Overall, the present study highlights the importance of calcite-mediated sinking of LDMPs in open oceans.

Finite Element Analysis of Six Internal Fixations in the Treatment of Pauwels Type III Femoral Neck Fracture.

OBJECTIVE: The current investigation sought to utilize finite element analysis to replicate the biomechanical effects of different fixation methods, with the objective of establishing a theoretical framework for the optimal choice of modalities in managing Pauwels type III femoral neck fractures. METHODS: The Pauwels type III fracture configuration, characterized by angles of 70°, was simulated in conjunction with six distinct internal fixation methods, including cannulated compression screw (CCS), dynamic hip screw (DHS), DHS with de-rotational screw (DS), CCS with medial buttress plate (MBP), proximal femoral nail anti-rotation (PFNA), and femoral neck system (FNS). These models were developed and refined using Geomagic and SolidWorks software. Subsequently, finite element analysis was conducted utilizing Ansys software, incorporating axial loading, torsional loading, yield loading and cyclic loading. RESULTS: Under axial loading conditions, the peak stress values for internal fixation and the femur were found to be highest for CCS (454.4; 215.4 MPa) and CCS + MBP (797.2; 284.2 MPa), respectively. The corresponding maximum and minimum displacements for internal fixation were recorded as 6.65 mm for CCS and 6.44 mm for CCS + MBP. When subjected to torsional loading, the peak stress values for internal fixation were highest for CCS + MBP (153.6 MPa) and DHS + DS (72.8 MPa), while for the femur, the maximum and minimum peak stress values were observed for CCS + MBP (119.3 MPa) and FNS (17.6 MPa), respectively. Furthermore, the maximum and minimum displacements for internal fixation were measured as 0.249 mm for CCS + MBP and 0.205 mm for PFNA. Additionally, all six internal fixation models showed excellent performance in terms of yield load and fatigue life. CONCLUSION: CCS + MBP had the best initial mechanical stability in treatment for Pauwels type III fracture. However, the MBP was found to be more susceptible to shear stress, potentially increasing the risk of plate breakage. Furthermore, the DHS + DS exhibited superior biomechanical stability compared to CCS, DHS, and PFNA, thereby offering a more conducive environment for fracture healing. Additionally, it appeared that FNS represented a promising treatment strategy, warranting further validation in future studies.

Semiclassical approaches to perturbative time-convolution and time-convolutionless quantum master equations for electronic transitions in multistate systems.

Understanding the dynamics of photoinduced processes in complex systems is crucial for the development of advanced energy-conversion materials. In this study, we investigate the nonadiabatic dynamics using time-convolution (TC) and time-convolutionless (TCL) quantum master equations (QMEs) based on treating electronic couplings as perturbation within the framework of multistate harmonic (MSH) models. The MSH model Hamiltonians are mapped from all-atom simulations such that all pairwise reorganization energies are consistently incorporated, leading to a heterogeneous environment that couples to the multiple electronic states differently. Our exploration encompasses the photoinduced charge transfer dynamics in organic photovoltaic carotenoid-porphyrin-C60 triad dissolved in liquid solution and the excitation energy transfer (EET) dynamics in photosynthetic Fenna-Matthews-Olson complexes. By systematically comparing the perturbative TC and TCL QME approaches with exact quantum-mechanical and various semiclassical approximate kernels, we demonstrate their efficacy and accuracy in capturing the essential features of photoinduced dynamics. Our calculations show that TC QMEs generally yield more accurate results than TCL QMEs, especially in EET, although both methods offer versatile approaches adaptable across different systems. In addition, we investigate various semiclassical approximations featuring the Wigner-transformed and classical nuclear densities as well as the governing dynamics during the quantum coherence period, highlighting the trade-off between accuracy and computational cost. This work provides valuable insights into the applicability and performance of TC and TCL QME approaches via the MSH model, offering guidance for realistic applications to condensed-phase systems on the atomistic level.

Per- and polyfluoroalkyl substances (PFAS) exposure in plasma and their blood-brain barrier transmission efficiency-A pilot study.

Per- and polyfluoroalkyl substances (PFAS) have been shown to penetrate the blood-brain barrier (BBB) and accumulate in human brain. The BBB transmission and accumulation efficiency of PFAS, as well as the potential health risks from human co-exposure to legacy and emerging PFAS due to differences in transport efficiency, need to be further elucidated. In the present pilot study, 23 plasma samples from glioma patients were analyzed for 17 PFAS. The concentrations of PFAS in six paired brain tissue and plasma samples were used to calculate the BBB transmission efficiency of PFAS (RPFAS). This RPFAS analysis was conducted with utmost care and consideration amid the limited availability of valuable paired samples. The results indicated that low molecular weight PFAS, including short-chain and emerging PFAS, may have a greater potential for accumulation in brain tissue than long-chain PFAS. As an alternative to perfluorooctane sulfonic acid (PFOS), 6:2 chlorinated polyfluorinated ether sulfonate (6:2 Cl-PFESA) exhibited brain accumulation potential similar to that of PFOS, suggesting it may not be a suitable substitute concerning health risk in brain. The BBB transmission efficiencies of perfluorooctanoic acid, PFOS, and 6:2 Cl-PFESA showed similar trends with age, which may be an important factor influencing the entry of exogenous compounds into the brain. A favorable link between perfluorooctane sulfonamide (FOSA) and the development and/or progression of glioma may be implicated by a strong positive correlation (r2 = 0.94; p < 0.01) between RFOSA and Ki-67 (a molecular marker of glioma). However, a causal relationship between RFOSA and glioma incidence were not established in the present study. The present pilot study conducted the first examination of BBB transmission efficiency of PFAS from plasma to brain tissue and highlighted the importance of reducing and/or controlling exposure to PFAS.

Agrin-Lrp4 pathway in hippocampal astrocytes restrains development of temporal lobe epilepsy through adenosine signaling.

BACKGROUND: Human patients often experience an episode of serious seizure activity, such as status epilepticus (SE), prior to the onset of temporal lobe epilepsy (TLE), suggesting that SE can trigger the development of epilepsy. Yet, the underlying mechanisms are not fully understood. The low-density lipoprotein receptor related protein (Lrp4), a receptor for proteoglycan-agrin, has been indicated to modulate seizure susceptibility. However, whether agrin-Lrp4 pathway also plays a role in the development of SE-induced TLE is not clear. METHODS: Lrp4f/f mice were crossed with hGFAP-Cre and Nex-Cre mice to generate brain conditional Lrp4 knockout mice (hGFAP-Lrp4-/-) and pyramidal neuron specific knockout mice (Nex-Lrp4-/-). Lrp4 was specifically knocked down in hippocampal astrocytes by injecting AAV virus carrying hGFAP-Cre into the hippocampus. The effects of agrin-Lrp4 pathway on the development of SE-induced TLE were evaluated on the chronic seizure model generated by injecting kainic acid (KA) into the amygdala. The spontaneous recurrent seizures (SRS) in mice were video monitored. RESULTS: We found that Lrp4 deletion from the brain but not from the pyramidal neurons elevated the seizure threshold and reduced SRS numbers, with no change in the stage or duration of SRS. More importantly, knockdown of Lrp4 in the hippocampal astrocytes after SE induction decreased SRS numbers. In accord, direct injection of agrin into the lateral ventricle of control mice but not mice with Lrp4 deletion in hippocampal astrocytes also increased the SRS numbers. These results indicate a promoting effect of agrin-Lrp4 signaling in hippocampal astrocytes on the development of SE-induced TLE. Last, we observed that knockdown of Lrp4 in hippocampal astrocytes increased the extracellular adenosine levels in the hippocampus 2 weeks after SE induction. Blockade of adenosine A1 receptor in the hippocampus by DPCPX after SE induction diminished the effects of Lrp4 on the development of SE-induced TLE. CONCLUSION: These results demonstrate a promoting role of agrin-Lrp4 signaling in hippocampal astrocytes in the development of SE-induced development of epilepsy through elevating adenosine levels. Targeting agrin-Lrp4 signaling may serve as a potential therapeutic intervention strategy to treat TLE.

Theoretical Insight into the Band Alignment at High-κ Oxide XO2/Diamond (X = Hf and Zr) Interfaces with a SiO2 Interlayer for MOS Devices.

Diamond has become a promising candidate for high-power devices based on its ultrawide bandgap and excellent thermoelectric properties, where an appropriate gate dielectric has been a bottleneck hindering the development of diamond devices. Herein, we have systematically investigated the structural arrangement and electronic properties of diamond/high-κ oxide (HfO2, ZrO2) heterojunctions by first-principles calculations with a SiO2 interlayer. Charge analysis reveals that the C-Si bonding interface attracts a large amount of charge concentrated at the diamond interface, indicating the potential for the formation of a 2D hole gas (2DHG). The diamond/HfO2 and diamond/ZrO2 heterostructures exhibit similar "Type II" band alignments with VBOs of 2.47 and 2.21 eV, respectively, which is consistent with experimental predictions. The introduction of a SiO2 dielectric layer into the diamond/SiO2/high-κ stacks exhibits the typical "Type I″ straddling band offsets (BOs). In addition, the wide bandgap SiO2 interlayer keeps the valence band maximum (VBM) and conduction band minimum (CBM) in the stacks away from those of diamond, effectively confining the electrons and holes in MOS devices. This work exhibits the potential of SiO2/high-κ oxide gate dielectrics for diamond devices and provides theoretical insights into the rational design of high-quality gate dielectrics for diamond-based MOS device applications.

Layered BaV6O16·3H2O@GO as a high performance cathode material for calcium ion batteries.

The lack of suitable cathode materials has hampered the further development of calcium-ion batteries (CIBs). A novel composite cathode material, namely BaV6O16·3H2O@GO, was fabricated, which delivers a high specific capacity of 285.72 mA h g-1 at 50 mA g-1 after 50 cycles and a long cycle life, benefiting from a large layer spacing and robust structure. This study provides guidance for the development of vanadium-based cathode materials for CIBs.

Interfacial Optimization for AlN/Diamond Heterostructures via Machine Learning Potential Molecular Dynamics Investigation of the Mechanical Properties.

AlN/diamond heterostructures hold tremendous promise for the development of next-generation high-power electronic devices due to their ultrawide band gaps and other exceptional properties. However, the poor adhesion at the AlN/diamond interface is a significant challenge that will lead to film delamination and device performance degradation. In this study, the uniaxial tensile failure of the AlN/diamond heterogeneous interfaces was investigated by molecular dynamics simulations based on a neuroevolutionary machine learning potential (NEP) model. The interatomic interactions can be successfully described by trained NEP, the reliability of which has been demonstrated by the prediction of the cleavage planes of AlN and diamond. It can be revealed that the annealing treatment can reduce the total potential energy by enhancing the binding of the C and N atoms at interfaces. The strain engineering of AlN also has an important impact on the mechanical properties of the interface. Furthermore, the influence of the surface roughness and interfacial nanostructures on the AlN/diamond heterostructures has been considered. It can be indicated that the combination of surface roughness reduction, AlN strain engineering, and annealing treatment can effectively result in superior and more stable interfacial mechanical properties, which can provide a promising solution to the optimization of mechanical properties, of ultrawide band gap semiconductor heterostructures.

Wolbachia symbionts control sex in a parasitoid wasp using a horizontally acquired gene.

Host reproduction can be manipulated by bacterial symbionts in various ways. Parthenogenesis induction is the most effective type of reproduction manipulation by symbionts for their transmission. Insect sex is determined by regulation of doublesex (dsx) splicing through transformer2 (tra2) and transformer (tra) interaction. Although parthenogenesis induction by symbionts has been studied since the 1970s, its underlying molecular mechanism is unknown. Here we identify a Wolbachia parthenogenesis-induction feminization factor gene (piff) that targets sex-determining genes and causes female-producing parthenogenesis in the haplodiploid parasitoid Encarsia formosa. We found that Wolbachia elimination repressed expression of female-specific dsx and enhanced expression of male-specific dsx, which led to the production of wasp haploid male offspring. Furthermore, we found that E. formosa tra is truncated and non-functional, and Wolbachia has a functional tra homolog, termed piff, with an insect origin. Wolbachia PIFF can colocalize and interact with wasp TRA2. Moreover, Wolbachia piff has coordinated expression with tra2 and dsx of E. formosa. Our results demonstrate the bacterial symbiont Wolbachia has acquired an insect gene to manipulate the host sex determination cascade and induce parthenogenesis in wasps. This study reveals insect-to-bacteria horizontal gene transfer drives the evolution of animal sex determination systems, elucidating a striking mechanism of insect-microbe symbiosis.

Defining three ferroptosis-based molecular subtypes and developing a prognostic risk model for high-grade serous ovarian cancer.

BACKGROUND: As a newly defined regulated cell death, ferroptosis is a potential biomarker in ovarian cancer (OV). However, its underlying mechanism in tumor microenvironment (TME) and clinical prediction significance in OV remained to be elucidated. METHODS: The transcriptome data of high-grade serous OV from The Cancer Genome Atlas (TCGA) database were downloaded. Molecular subtypes were classified based on ferroptosis-correlated genes from the FerrDb database by performing consensus clustering analysis. The associations between the subtypes and clinicopathologic characteristics, mutation, regulatory pathways and immune landscape were assessed. A ferroptosis-related prognostic model was constructed and verified using International Cancer Genome Consortium (ICGC) cohort and GSE70769. RESULTS: Three molecular subtypes of OV were defined. Patients in subtype C3 tended to have the most favorable prognosis, while subtype C1 showing more mesenchymal cells, increased immune infiltration of Macrophages_M2, lower tumor purity, and epithelial-to-mesenchymal transition (EMT) features had the poorest prognosis. A ferroptosis-related risk model was constructed using 8 genes (PDP1, FCGBP, EPHA4, GAS1, SLC7A11, BLOC1S1, SPOCK2, and CXCL9) and manifested a strong prediction performance. High-risk patients had enriched EMT pathways, more Macrophages_M2, less plasma cells and CD8 cell infiltration, greater tendency of immune escape and worse prognosis. The risk score has negatively correlated relation with LAG3, TIGIT, CTLA4, IDO1, CD27, ICOS, and IL2RB but positively correlated with PVR, CD276, and CD28. Moreover, low-risk patients were more sensitive to Cisplatin and Gefitinib, Gemcitabine. CONCLUSIONS: Our results could improve the understanding of ferroptosis in OV, providing promising insights for the clinical targeted therapy for the cancer.

"To do or not to do", male nurses' experiences of providing intimate care to female patients in China, a constructivist grounded theory study.

BACKGROUND: Some studies suggest that female patients have more concerns about receiving intimate care from male than female nurses. Thus, providing intimate care to female patients is a challenging experience for male nurses. The purpose of this study was to explore Chinese male nurses' experiences and process of providing intimate clinical care to female patients. METHODS: A constructivist grounded theory approach was used to develop a theoretical understanding of male nurses' experiences. This study included participants from 3 hospitals in different locations in China. Twenty-five male nurses were recruited using purposive and theoretical sampling. Semi-structured interviews were conducted. Data analysis was completed using initial coding, focused coding, theoretical coding and memo writing to produce core concepts and categories, and theory development. RESULTS: Chinese male nurses' experiences of providing intimate care to female patients can be constructed as a three-stage process: (1) anticipation of the level of embarrassment, (2) deciding on the process: do it or not do it and (3) protecting both parties and dealing with embarrassment. Additionally, seven themes and associated categories were identified to represent the important factors in the process of male nurses providing intimate care to female patients in China. CONCLUSIONS: Chinese traditional culture may affect the embarrassment in Chinese male nurses providing intimate care to female patients. The embarrassing situation can be divided into three different stages, and male nurses have different main concerns in each stage. Hospital nursing administrators should consider the experiences and needs of male nurses in providing intimate care and provide them with psychological support, education and training.

A copper-catalyzed asymmetric Friedel-Crafts hydroxyalkylation of pyrazole-4,5-diones with 5-aminoisoxazoles.

An asymmetric Friedel-Crafts hydroxyalkylation reaction of 5-aminoisoxazoles with pyrazole-4,5-diones was developed under the catalysis of 5% chiral copper complexes. This reaction exhibits functional group tolerance and excellent enantioselectivity. Moreover, the reaction can be scaled up and its mechanism was studied.

All-Atom Photoinduced Charge Transfer Dynamics in Condensed Phase via Multistate Nonlinear-Response Instantaneous Marcus Theory.

Photoinduced charge transfer (CT) in the condensed phase is an essential component in solar energy conversion, but it is challenging to simulate such a process on the all-atom level. The traditional Marcus theory has been utilized for obtaining CT rate constants between pairs of electronic states but cannot account for the nonequilibrium effects due to the initial nuclear preparation. The recently proposed instantaneous Marcus theory (IMT) and its nonlinear-response formulation allow for incorporating the nonequilibrium nuclear relaxation to electronic transition between two states after the photoexcitation from the equilibrium ground state and provide the time-dependent rate coefficient. In this work, we extend the nonlinear-response IMT method for treating photoinduced CT among general multiple electronic states and demonstrate it in the organic photovoltaic carotenoid-porphyrin-fullerene triad dissolved in explicit tetrahydrofuran solvent. All-atom molecular dynamics simulations were employed to obtain the time correlation functions of energy gaps, which were used to generate the IMT-required time-dependent averages and variances of the relevant energy gaps. Our calculations show that the multistate IMT could capture the significant nonequilibrium effects due to the initial nuclear state preparation, and this is corroborated by the substantial differences between the population dynamics predicted by the multistate IMT and the Marcus theory, where the Marcus theory underestimates the population transfer. The population dynamics by multistate IMT is also shown to have a better agreement with the all-atom nonadiabatic mapping dynamics than the Marcus theory does. Because the multistate nonlinear-response IMT is straightforward and cost-effective in implementation and accounts for the nonequilibrium nuclear effects, we believe this method offers a practical strategy for studying charge transfer dynamics in complex condensed-phase systems.

Inhibition of calcium-sensing receptor by its antagonist promotes gastrointestinal motility in a Parkinson's disease mouse model.

BACKGROUND: The Calcium-sensing receptor (CaSR) participates in the regulation of gastrointestinal (GI) motility under normal conditions and might be involved in the regulation of GI dysmotility in patients with Parkinson's disease (PD). METHODS: CaSR antagonist-NPS-2143 was applied in in vivo and ex vivo experiments to study the effect and underlying mechanisms of CaSR inhibition on GI dysmotility in the MPTP-induced PD mouse model. FINDINGS: Oral intake of NPS-2143 promoted GI motility in PD mice as shown by the increased gastric emptying rate and shortened whole gut transit time together with improved weight and water content in the feces of PD mice, and the lack of influence on normal mice. Meanwhile, the number of cholinergic neurons, the proportion of serotonergic neurons, as well as the levels of acetylcholine and serotonin increased, but the numbers of nitrergic and tyrosine hydroxylase immunoreactive neurons, and the levels of nitric oxide synthase and dopamine decreased in the myenteric plexus in the gastric antrum and colon of PD mice in response to NPS-2143 treatment. Furthermore, the numbers of c-fos positive neurons in the nucleus tractus solitarius (NTS) and cholinergic neurons in the dorsal motor nucleus of the vagus (DMV) increased in NPS-2143 treated PD mice, suggesting the involvement of both the enteric (ENS) and central (CNS) nervous systems. However, ex vivo results showed that NPS-2143 directly inhibited the contractility of antral and colonic strips in PD mice via a non-ENS mediated mechanism. Further studies revealed that NPS-2143 directly inhibited the voltage gated Ca2+ channels, which might, at least in part, explain its direct inhibitory effects on the GI muscle strips. INTERPRETATION: CaSR inhibition by its antagonist ameliorated GI dysmotility in PD mice via coordinated neuronal regulation by both ENS and CNS in vivo, although the direct effects of CaSR inhibition on GI muscle strips were suppressive.

Comprehensive analysis of the interaction of antigen presentation during anti-tumour immunity and establishment of AIDPS systems in ovarian cancer.

There are hundreds of prognostic models for ovarian cancer. These genes are based on different gene classes, and there are many ways to construct the models. Therefore, this paper aims to build the most stable prognostic evaluation system known to date through 101 machine learning strategies. We combined 101 algorithm combinations with 10 machine learning algorithms to create antigen presentation-associated genetic markers (AIDPS) with outstanding precision and steady performance. The inclusive set of algorithms comprises the elastic network (Enet), Ridge, stepwise Cox, Lasso, generalized enhanced regression model (GBM), random survival forest (RSF), supervised principal component (SuperPC), Cox partial least squares regression (plsRcox), survival support vector machine (Survival-SVM). Then, in the train cohort, the prediction model was fitted using a leave-one cross-validation (LOOCV) technique, which involved 101 different possible combinations of prognostic genes. Seven validation data sets (GSE26193, GSE26712, GSE30161, GSE63885, GSE9891, GSE140082 and ICGC_OV_AU) were compared and analysed, and the C-index was calculated. Finally, we collected 32 published ovarian cancer prognostic models (including mRNA and lncRNA). All data sets and prognostic models were subjected to a univariate Cox regression analysis, and the C-index was calculated to demonstrate that the antigen presentation process should be the core criterion for evaluating ovarian cancer prognosis. In a univariate Cox regression analysis, 22 prognostic genes were identified based on the expression profiles of 283 genes involved in antigen presentation and the intersection of genes (p < 0.05). AIDPS were developed by our machine learning-based integration method, which was applied to these 22 genes. One hundred and one prediction models are fitted using the LOOCV framework, and the C-index is calculated for each model across all validation sets. Interestingly, RSF + Lasso was the best model overall since it had the greatest average C-index and the highest C-index of any combination of models tested on the validated data sets. In comparing external cohorts, we found that the C-index correlated AIDPS method using the RSF + Lasso method in 101 prediction models was in contrast to other features. Notably, AIDPS outperformed the vast majority of models across all data sets. Antigen-presenting anti-tumour immune pathways can be used as a representative gene set of ovarian cancer to track the prognosis of patients with cancer. The antigen-presenting model obtained by the RSF + Lasso method has the best C-INDEX, which plays a key role in developing antigen-presenting targeted drugs in ovarian cancer and improving the treatment outcome of patients.

Instantaneous Marcus theory for photoinduced charge transfer dynamics in multistate harmonic model systems.

Modeling the dynamics of photoinduced charge transfer (CT) in condensed phases presents challenges due to complicated many-body interactions and the quantum nature of electronic transitions. While traditional Marcus theory is a robust method for calculating CT rate constants between electronic states, it cannot account for the nonequilibrium effects arising from the initial nuclear state preparation. In this study, we employ the instantaneous Marcus theory (IMT) to simulate photoinduced CT dynamics. IMT incorporates nonequilibrium structural relaxation following a vertical photoexcitation from the equilibrated ground state, yielding a time-dependent rate coefficient. The multistate harmonic (MSH) model Hamiltonian characterizes an organic photovoltaic carotenoid-porphyrin-fullerene triad dissolved in explicit tetrahydrofuran solvent, constructed by mapping all-atom inputs from molecular dynamics simulations. Our calculations reveal that the electronic population dynamics of the MSH models obtained with IMT agree with the more accurate quantum-mechanical nonequilibrium Fermi's golden rule. This alignment suggests that IMT provides a practical approach to understanding nonadiabatic CT dynamics in condensed-phase systems.

The seroepidemiology of immunoglobulin G antibodies against pertussis toxin and filamentous hemagglutinin in the east of China during the COVID-19 pandemic.

This study employed sero-epidemiological methods to estimate the incidence of pertussis within a healthy population located in eastern China. The aim was to gain deeper insights into the epidemiological characteristics and burden of pertussis within the country. Blood samples were collected from healthy individuals in Jiangsu Province between June 2019 and December 2022. The levels of IgG antibodies against pertussis toxin (anti-PT) and filamentous hemagglutinin (anti-FHA) in the serum were quantitatively measured using enzyme-linked immunosorbent assay (ELISA). Additionally, pertussis case data reported in Jiangsu Province were collected from the China Information System for Disease Control and Prevention and compared with the results of this study. In 2022, the reported incidence of pertussis stood at 1.0 per 100,000 individuals, marking the highest rate observed in the past two decades. Among 1,909 patients examined, the geometric mean concentration (GMC) of anti-PT IgG antibody was 20.2 (18.5-21.9) IU/ml, while that of anti-FHA IgG antibody was 27.0 (25.4-28.7) IU/ml. The IgG-PT and IgG-FHA seropositivity rate (>20.0 IU/ml) was highest in the 1 ~ 2 y old group and decreased rapidly to the lowest in the 3 ~ 4 y old group and then increased gradually with age. The estimated rate of pertussis infection based on seroprevalence was approximately 25,625-fold higher than the reported notification rate in the ≥15 year age group. Our findings highlight decreased immunity post-vaccination, stressing the importance of additional booster shots for adolescents and adults to maintain immunity and reduce severe illness. Additionally, they offer vital guidance for policymakers to enhance immunization strategies.