In a collaboration with Marc Simon\’s experimental group from the Sorbonne Université, we propose a novel approach for an indirect probing of conjugation and hyperconjugation in core-excited molecules using Resonant Auger Spectroscopy.
In this paper, we present a new approach for the X-ray Photoelectron Spectroscopies (XPS) simulations combining the multireference algebraic diagrammatic construction theory (MR-ADC) with the core-valence separation technique (CVS).
Simulating X-ray Photoelectron Spectra Using Multireference ADC Theory Read More »
The Multiconfigurational Self-Consistent Field (MCSCF) method is a powerful approach to describe atomic and molecular systems. In previous papers, we show that surprisingly good quantitative results are presented to core excited states when using the IS-MCSCF procedure.
Describing Inner-shell Ionization using Multiconfigurational Wave Functions Read More »
The problem of core-hole localization has been broadly debated. We present an alternative approach, analyzing the effects of using the localized and delocalized core orbitals basis using multiconfigurational wavefunctions.
The problem of hole localization in inner-shell states of N2 and CO2 Read More »
