4 papers
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…
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…
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…
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…