New diabatic potential energy surfaces of the NaH2 system and dynamics studies for the Na(3p) + H-2 -> NaH plus H reaction

The Na(3p) + H-2(X-1 Sigma(+)(g))-> NaH(X-1 Sigma(+)) + H(S-2) reaction plays an important role in the field of diabatic reaction dynamics. A set of new diabatic potential energy surfaces (PESs) of the NaH2 system are structured, which include the diabatic coupling between the lowest two adiabatic states. The electronic structure calculations are performed on the multi-reference configuration interaction level with the cc-pwCVQZ and aug-cc-PVQZ basis sets for Na and H atoms. 32402 geometries are chosen to construct the diabatic data by a unitary transformation based on the molecular property method. The diabatic matrix elements of V-11(d), V-22(d) and V-12(d) (V-21(d)) are fitted by the artificial neural network model. The spectroscopic constants of diatoms obtained from the present PESs are consistent with the experimental data. The topographical and intersection characteristics of the V-11(d) and V-22(d) surfaces are discussed. Based on the new PESs, the time-dependent quantum wave packet calculations are carried out to study the reaction mechanism of the title reaction in detail

TotalPLS: Local Dimension Reduction for Multicategory Microarray Data

Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China [61174161, 61201358, 61203176]; Natural Science Foundation of Fujian Province of China [2012J01154]; specialized Research Fund for the Doctoral Program of Higher Education of China [20130121130004, 20120121120038]; Key Research Project of Xiamen City of China [3502Z20123014]; Fundamental Research Funds for the Central Universities in China (Xiamen University) [2011121047, 2013121025, CBX2013015]Dimension reduction is an important topic in data mining, which is widely used in the areas of genetics, medicine, and bioinformatics. We propose a new local dimension reduction algorithm TotalPLS that operates in a unified partial least squares (PLS) framework and implement an information fusion of PLSbased feature selection and feature extraction. This paper focuses on extracting the potential structure hidden in high-dimensional multicategory microarray data, and interpreting and understanding the results provided by the potential structure information. First, we propose using PLS-based recursive feature elimination (PLSRFE) in multicategory problems. Then, we perform feature importance analysis based on PLSRFE for high-dimensional microarray data to determine the information feature (biomarkers) subset, which relates to the studied tumor subtypes problem. Finally, PLS-based supervised feature extraction is conducted on the selected specific genes subset to extract comprehensive features that best reflect the nature of classification to have a discriminating ability. The proposed algorithm is compared with several state-of-the-art methods using multiple high-dimensional multicategory microarray datasets. Our comparison is performed in terms of recognition accuracy, relevance, and redundancy. Experimental results show that the algorithm proposed by us can improve the recognition rate and computational efficiency. Furthermore, mining potential structure information improves the interpretability and understandability of recognition results. The proposed algorithm can be effectively applied tomicroarray data analysis for the discovery of gene coexpression and coregulation

Knowledge, attitudes, and practice towards allergic rhinitis in patients with allergic rhinitis: a cross-sectional study

Abstract Background The knowledge, attitude, and practice (KAP) of Chinese patients with allergic rhinitis (AR) on AR is poorly known. This study investigated the KAP towards AR in patients with this disease and explored the factors associated with KAP. Methods This cross-sectional study enrolled patients with AR in Zhangjiagang Hospital of Traditional Chinese Medicine between October 2022 and March 2023. Results This study included 656 valid questionnaires. Most participants were 26–35 years old (36.13%) and were female (55.18%). The knowledge, attitude, and practice scores were 5.70 ± 2.88 (possible range: 0–12), 29.51 ± 3.52 (possible range: 9–45), and 34.13 ± 7.55 (possible range: 9–45), indicating poor knowledge, unfavorable attitudes, and proactive practice. AR history of 3–5 years (adjusted odds ratio (adjOR) = 1.62, 95% confidence interval (CI): 1.03–2.54, P = 0.037), AR history of > 6 years (adjOR = 1.64, 95%CI: 1.06–2.54, P = 0.027), and know their own allergens (adjOR = 2.34, 95%CI: 1.28–4.25, P = 0.005) were independently associated with the sufficient knowledge. AR history of ≥ 6 years (adjOR = 0.60, 95%CI: 0.37–0.96, P = 0.035), and liking sports (adjOR = 1.58, 95%CI = 1.07–2.33, P = 0.020) were independently associated with the positive attitude. The knowledge scores (adjOR = 1.14, 95%CI: 1.05–1.22, P = 0.001), attitude scores (adjOR = 1.24, 95%CI: 1.17–1.32, P < 0.001), age 36–45 (adjOR = 2.13, 95%CI: 1.19–3.82, P = 0.011), employed (adjOR = 0.59, 95%CI: 0.37–0.94, P = 0.026), and liking sports (adjOR = 2.11, 95%CI: 1.43–3.14, P < 0.001) were independently associated with the proactive practice. Conclusions Patients with AR have poor knowledge and unfavorable attitudes but good practice toward AR. Continuous quality teaching interventions and education on patients for AR were recommended

The Halogenation Effects of Electron Acceptor ITIC for Organic Photovoltaic Nano-Heterojunctions

Molecular engineering plays a critical role in the development of electron donor and acceptor materials for improving power conversion efficiency (PCE) of organic photovoltaics (OPVs). The halogenated acceptor materials in OPVs have shown high PCE. Here, to investigate the halogenation mechanism and the effects on OPV performances, based on the density functional theory calculations with the optimally tuned screened range-separated hybrid functional and the consideration of solid polarization effects, we addressed the halogenation effects of acceptor ITIC, which were modeled by bis-substituted ITIC with halogen and coded as IT-2X (X = F, Cl, Br), and PBDB-T:ITIC, PBDB-T:IT-2X (X = F, Cl, Br) complexes on their geometries, electronic structures, excitations, electrostatic potentials, and the rate constants of charge transfer, exciton dissociation (ED), and charge recombination processes at the heterojunction interface. The results indicated that halogenation of ITIC slightly affects molecular geometric structures, energy levels, optical absorption spectra, exciton binding energies, and excitation properties. However, the halogenation of ITIC significantly enlarges the electrostatic potential difference between the electron acceptor and donor PBDB-T with the order from fluorination and chlorination to bromination. The halogenation also increases the transferred charges of CT states for the complexes. Meanwhile, the halogenation effects on CT energies and electron process rates depend on different haloid elements. No matter which kinds of haloid elements were introduced in the halogenation of acceptors, the ED is always efficient in these OPV devices. This work provides an understanding of the halogenation mechanism, and is also conducive to the designing of novel materials with the aid of the halogenation strategy