Publications by authors named "Wanqing Gao"

Objective: This study was to examine the relationship between socioeconomic status and the incidence and mortality of non-Hodgkin lymphoma (NHL).

Methods: We compared the age-standardized incidence rate (ASIR), age-standardized mortality rate (ASMR), and the ASMR to ASIR ratio (MIR) at national and regional levels and studied the correlation between the MIR and the human development index (HDI) in 2012 and 2018.

Results: The highest ASIR was in North America in 2012 and in Australia in 2018, and the lowest ASIR was in Central and South Asia in both 2012 and 2018.

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This study proposes an S-TextBLCNN model for the efficacy of traditional Chinese medicine (TCM) formula classification. This model uses deep learning to analyze the relationship between herb efficacy and formula efficacy, which is helpful in further exploring the internal rules of formula combination. First, for the TCM herbs extracted from , natural language processing (NLP) is used to learn and realize the quantitative expression of different TCM herbs.

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The understanding of the correlation between the spin-state behaviour and the structural features in transition-metal complexes is of pronounced importance to the design of spin crossover compounds with high performance. However, the study of the influence of ligand symmetry on the spin crossover properties is still limited due to the shortage of suitable structural systems. Herein we report the magneto-structural correlations of three mononuclear Fe(ii) isomers with respect to their ligand symmetry.

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The development of new spin-crossover complexes provides novel promising switching materials with significant potential at the molecular level. Ter-imine-type molecules represent one of the important classes of ligands in creating SCO-active complexes. Herein we report a family of mononuclear Fe(II) SCO-active compounds constructed from a new type of ter-imine ligand named the thio-pybox ligand (2,6-bis(4,4-dimethyl-4,5-dihydrothiazol-2-yl)pyridine, ).

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Spin crossover and structural phase transition in three pairs of homochiral and heterochiral [Fe(pybox)2]2+ diastereomers were investigated through magnetic and crystallographic studies. Herein, we show that the spin transition properties of these compounds are strongly related to the homochiral or heterochiral assembly of the ligands and structural phase transition. Our work demonstrates that chirality is a feasible factor to modulate and influence the molecular geometry and thus the spin-crossover properties of complexes.

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Article Synopsis
  • The study uses the SA2-CAS(4,4)/6-31G method and a global-switching trajectory surface hopping algorithm to simulate the photoisomerization of trans, trans-1,4-diphenyl-1,3-butadiene (DPB) into its cis forms.
  • Out of 600 total sampling trajectories, 300 are found to contribute to isomerization via conical intersections, with simulated quantum yields aligning well with experimental values.
  • The simulation identifies two mechanisms for reactive photoisomerization (one bond twist and bicycle pedal) and two non-reactive mechanisms (single bond torsion and reverse torsion), potentially aiding future experimental work on DPB derivatives.
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