Minrui Wei
YOU?
Author Swipe
View article: Mapping Transient Structures of Cyclo[18]Carbon by Computational X-Ray Spectra
Mapping Transient Structures of Cyclo[18]Carbon by Computational X-Ray Spectra Open
The structure of cyclo[18]carbon (C$_{18}$), whether in its polyynic form with bond length alternation (BLA) or its cumulenic form without BLA, has long fascinated researchers, even prior to its successful synthesis. Recent studies suggest…
View article: Predicting Accurate X-ray Absorption Spectra for CN$^+$, CN, and CN$^-$: Insights from Multiconfigurational and Density Functional Simulations
Predicting Accurate X-ray Absorption Spectra for CN$^+$, CN, and CN$^-$: Insights from Multiconfigurational and Density Functional Simulations Open
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, comprehensive mapping of high-resolution X-ray spectra for even…
View article: Simulating Vibrationally-Resolved X-ray Photoelectron Spectra of Flexible Molecules: Linear Alkanes C$_{n}$H$_{2n+2}$ ($n$=1-8)
Simulating Vibrationally-Resolved X-ray Photoelectron Spectra of Flexible Molecules: Linear Alkanes C$_{n}$H$_{2n+2}$ ($n$=1-8) Open
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 octa…
View article: Effects of structural variations to x-ray absorption spectra of g-C3N4: Insight from DFT and TDDFT simulations
Effects of structural variations to x-ray absorption spectra of g-C3N4: Insight from DFT and TDDFT simulations Open
X-ray absorption spectroscopy (XAS) is widely employed for structure characterization of graphitic carbon nitride (g-C3N4) and its composites. Nevertheless, even for pure g-C3N4, discrepancies in energy and profile exist across different e…
View article: Temperature and Tautomeric Effects in High-Resolution Oxygen 1s X-ray Photoelectron Spectroscopy of Purines and Pyrimidines
Temperature and Tautomeric Effects in High-Resolution Oxygen 1s X-ray Photoelectron Spectroscopy of Purines and Pyrimidines Open
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 characterizati…
View article: Effects of Structural Variations to X-ray Absorption Spectra of g-C$_3$N$_4$: Insights from DFT and TDDFT Simulations
Effects of Structural Variations to X-ray Absorption Spectra of g-C$_3$N$_4$: Insights from DFT and TDDFT Simulations Open
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…
View article: Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra
Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra Open
Understanding the proton transfer dynamics through hydrogen bonds is a fundamental issue in chemistry, especially in condensed phases. While time-resolved X-ray spectroscopy offers a unique probe localized within the hydrogen bonds, accura…
View article: Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations. III. Rules for amine/imine N atoms in small N-heterocycles
Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations. III. Rules for amine/imine N atoms in small N-heterocycles Open
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 th…
View article: Franck-Condon Simulation of Vibrationally-Resolved X-ray Spectra for Diatomic Systems: Validation of Harmonic Approximation and Density Functional Theory
Franck-Condon Simulation of Vibrationally-Resolved X-ray Spectra for Diatomic Systems: Validation of Harmonic Approximation and Density Functional Theory Open
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 molec…
View article: Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations II: Indoles
Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations II: Indoles Open
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 den…