29 citations · 46 across the 3 of their papers we have counts for
3 papers · 1 filter
Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-Ray Photoelectron Spectra
Carlos E. V. de Moura, Alexander Yu. Sokolov
We present an efficient implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron spectra (XPS…
Simulating Transient X-ray Photoelectron Spectra of Fe(CO)5 and Its Photodissociation Products With Multireference Algebraic Diagrammatic Construction Theory
Nicholas P. Gaba, Carlos E. V. de Moura, Rajat Majumder +1
Accurate simulations of transient X-ray photoelectron spectra (XPS) provide unique opportunities to bridge the gap between theory and experiment in understanding the photoactivated…
Simulating X-ray Photoelectron Spectra With Strong Electron Correlation Using Multireference Algebraic Diagrammatic Construction Theory
Carlos E. V. de Moura, Alexander Yu. Sokolov
We present a new theoretical approach for the simulations of X-ray photoelectron spectra of strongly correlated molecular systems that combines multireference algebraic diagrammati…