Zobrazeno 1 - 10
of 215
pro vyhledávání: '"Hua, Weijie"'
We integrated full core-hole density functional theory with Franck-Condon calculations, considering Duschinsky rotation, to simulate vibrationally-resolved C1s X-ray photoelectron spectra (XPS) of eight linear alkanes, from methane to octane (C$_{n}$
Externí odkaz:
http://arxiv.org/abs/2408.00589
X-ray absorption spectroscopy (XAS) is widely employed for structure characterization of graphitic carbon nitride (g-C$_3$N$_4$) and its composites. Nevertheless, even for pure g-C$_3$N$_4$, discrepancies in energy and profile exist across different
Externí odkaz:
http://arxiv.org/abs/2403.09115
Purines and pyrimidines, crucial building blocks in biological systems, have attracted significant interest across molecular physics, biochemistry, pharmacology, and chemistry. Extensive spectroscopies have been employed for characterization, while t
Externí odkaz:
http://arxiv.org/abs/2403.09109
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 family, known for their diverse structures, to summarize the general r
Externí odkaz:
http://arxiv.org/abs/2311.06449
X-ray photoelectron spectroscopy (XPS) is an important characterization tool in the pursuit of controllable fluorination of two-dimensional hexagonal boron nitride ($h$-BN). However, there is a lack of clear spectral interpretation and seemingly conf
Externí odkaz:
http://arxiv.org/abs/2310.16229
Publikováno v:
Physical Review A 2024
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 vibrationally-resolved X-ray spectra of common diatomic molecules. To ge
Externí odkaz:
http://arxiv.org/abs/2307.14207
Publikováno v:
Phys. Rev. A 108, 022816 (2023)
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 simulations (including the Duschinsky rotation effect) and density functi
Externí odkaz:
http://arxiv.org/abs/2307.01510
Publikováno v:
Journal of Chemical Physics; 9/14/2024, Vol. 161 Issue 10, p1-13, 13p
Publikováno v:
In Environmental Pollution 15 October 2024 359