3 citations · 4 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2024
Relativistic Embedded Equation-of-Motion Coupled-Cluster Approach to the Core-Ionized States of Actinides: A Case Study of Uranyl(VI) in CsUOCl
Wilken Aldair Misael, Andre Severo Pereira Gomes
We investigate the core-level ionization energies of the bare uranyl ion (UO) and its interaction with X-rays when it is hosted in the CsUOCl crystalline envir…
physics.chem-ph2024★ 1 cited
Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
Jessica A. Martinez B., Matteo De Santis, Michele Pavanello +2
In this work we introduce a novel subsystem-based electronic structure embedding method that combines the projection-based block-orthogonalized Manby-Miller embedding (BOMME) with…
physics.chem-ph2023★ 3 cited
The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems
Loïc Halbert, Andre Severo Pereira Gomes
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited…