11 citations · 40 across the 9 of their papers we have counts for
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physics.chem-ph2023★ 11 cited
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…
physics.chem-ph2023★ 9 cited
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…
physics.chem-ph2023★ 7 cited
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…