11 citations · 40 across the 9 of their papers we have counts for
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Predicting Accurate X-ray Absorption Spectra for CN, CN, and CN: Insights from Multiconfigurational and Density Functional Simulations
Jinyu Li, Sheng-Yu Wang, Lu Zhang +4
High-resolution X-ray spectroscopy is an essential tool in X-ray astronomy, enabling detailed studies of celestial objects and their physical and chemical properties. However, comp…
Simulating Vibrationally-Resolved X-ray Photoelectron Spectra of Flexible Molecules: Linear Alkanes CH (=1-8)
Xiao Cheng, Minrui Wei, Guangjun Tian +1
We integrated full core-hole density functional theory with Franck-Condon calculations, considering Duschinsky rotation, to simulate vibrationally-resolved C1s X-ray photoelectron…
Effects of Structural Variations to X-ray Absorption Spectra of g-CN: Insights from DFT and TDDFT Simulations
Jun-Rong Zhang, Sheng-Yu Wang, Minrui Wei +2
X-ray absorption spectroscopy (XAS) is widely employed for structure characterization of graphitic carbon nitride (g-CN) and its composites. Nevertheless, even for pure g-C…
Temperature and Tautomeric Effects in High-Resolution Oxygen 1s X-ray Photoelectron Spectroscopy of Purines and Pyrimidines
Minrui Wei, Junxiang Zuo, Guangjun Tian +1
Purines and pyrimidines, crucial building blocks in biological systems, have attracted significant interest across molecular physics, biochemistry, pharmacology, and chemistry. Ext…