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Works (6)

Simulating temperature and tautomeric effects for vibrationally resolved XPS of biomolecules: Combining time-dependent and time-independent approaches to fingerprint carbonyl groups

The Journal of Chemical Physics
2024-09-14 | Journal article
DOI: 10.1063/5.0224090
Contributors: Minrui Wei; Junxiang Zuo; Guangjun Tian; Weijie Hua
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Franck-Condon simulation of vibrationally resolved x-ray spectra for diatomic systems: Validation of the harmonic approximation and density functional theory

Physical Review A
2024-03-19 | Journal article
DOI: 10.1103/PhysRevA.109.032815
Contributors: Lu Zhang; Minrui Wei; Guoyan Ge; Weijie Hua
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Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations. III. Rules for amine and imine N atoms in small N -heterocycles

Physical Review A
2024-02-28 | Journal article
DOI: 10.1103/PhysRevA.109.022820
Contributors: Minrui Wei; Junxiang Zuo; Guangjun Tian; Weijie Hua
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Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulation. II. Indoles

Physical Review A
2023-08-28 | Journal article
DOI: 10.1103/PhysRevA.108.022816
Contributors: Minrui Wei; Lu Zhang; Guangjun Tian; Weijie Hua
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On the choice of shape and size for truncated cluster-based x-ray spectral simulations of 2D materials

The Journal of Chemical Physics
2022-09-07 | Journal article
DOI: 10.1063/5.0100175
Contributors: Jun-Rong Zhang; Sheng-Yu Wang; Guoyan Ge; Minrui Wei; Weijie Hua; Yong Ma
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Vibronic fine structure in the nitrogen 1s photoelectron spectra of molecules from Franck-Condon simulations: Azines

Physical Review A
2022-08-23 | Journal article
DOI: 10.1103/PhysRevA.106.022811
Contributors: Minrui Wei; Xiao Cheng; Lu Zhang; Jun-Rong Zhang; Sheng-Yu Wang; Guoyan Ge; Guangjun Tian; Weijie Hua
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