9 citations · 18 across the 5 of their papers we have counts for
4 papers · 1 filter
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…
Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations II: Indoles
Minrui Wei, Lu Zhang, Guangjun Tian +1
The vibronic coupling effect in nitrogen 1s X-ray photoelectron spectra (XPS) was systematically studied for a family of 17 bicyclic indole molecules by combining Franck-Condon sim…
Franck-Condon Simulation of Vibrationally-Resolved X-ray Spectra for Diatomic Systems: Validation of Harmonic Approximation and Density Functional Theory
Lu Zhang, Minrui Wei, Guoyan Ge +1
Under the Franck-Condon approximation, we systematically validated the performance of density functional theory (DFT) and the effects of anharmonicity in simulating C/N/O K-edge vi…