11 citations · 40 across the 9 of their papers we have counts for
7 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…
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…
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…
Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations. III. Rules for amine/imine N atoms in small N-heterocycles
Minrui Wei, Junxiang Zuo, Guangjun Tian +1
Vibronic coupling plays a crucial role in X-ray photoelectron spectra (XPS) of molecules. In a series of three papers, we present a comprehensive exploration of the N-heterocycles…
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…