4 papers
Core-Level Spectroscopy Decodes Bond-Alternation Dynamics of Cyclo[18]Carbon
Minrui Wei, Zeyu Liu, Sheng-Yu Wang +4
The advent of X-ray free-electron lasers and high-harmonic generation has made time-resolved X-ray spectroscopy a powerful tool for probing local atomic environments, yet whether l…
Mapping Transient Structures of Cyclo[18]Carbon by Computational X-Ray Spectra
Minrui Wei, Sheng-Yu Wang, Jun-Rong Zhang +4
The structure of cyclo[18]carbon (C), whether in its polyynic form with bond length alternation (BLA) or its cumulenic form without BLA, has long fascinated researchers, eve…
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…