11 citations · 32 across the 9 of their papers we have counts for
9 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…
Clarifying NH2 + O(3P) Reaction Dynamics: A Full-Dimensional MRCI, Machine-Learned PES Unravels High-Temperature Kinetics
Ying Xing, Weijie Hua, Junxiang Zuo
The NH2 + O reaction represents a critical oxidation pathway in ammonia and hydrazine combustion, yet significant discrepancies persist in reported kinetics. Here, we generate a fu…
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…
Effects of Structural Variations to X-ray Absorption Spectra of g-CN: Insights from DFT and TDDFT Simulations
Jun-Rong Zhang, Sheng-Yu Wang, Minrui Wei +2
X-ray absorption spectroscopy (XAS) is widely employed for structure characterization of graphitic carbon nitride (g-CN) and its composites. Nevertheless, even for pure g-C…
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…
Global Impact and Balancing Act: Deciphering the Effect of Fluorination on B1s Binding Energies in Fluorinated -BN Nanosheets
Yang Xiao, Jun-Rong Zhang, Sheng-Yu Wang +1
X-ray photoelectron spectroscopy (XPS) is an important characterization tool in the pursuit of controllable fluorination of two-dimensional hexagonal boron nitride (-BN). Howeve…