5 papers
Second-Order Magnetic Properties in Paramagnetic Molecules From a Current Density Formulation Including Scalar Relativistic Effects
Francesco Ferdinando Summa, Sonia Coriani, Andre Severo Pereira Gomes
This work presents the theoretical background for the computation of nuclear magnetic shielding, nuclear hyperfine and magnetizability tensors of paramagnetic molecules, using a ma…
Report on the second Toulouse Tensor Workshop
Jan Brandejs, Trond Saue, Andre Severo Pereira Gomes +2
This report documents the program of the second Toulouse Tensor Workshop which took place at the University of Toulouse on September 17-19, 2025, and summarizes the main points of…
A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response Theory
Xiang Yuan, Loïc Halbert, Lucas Visscher +1
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadra…
Core excitations of uranyl in CsUOCl from relativistic embedded damped-response time-dependent density functional theory calculations
Wilken Aldair Misael, André Severo Pereira Gomes
X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insight into the electronic structure of mo…
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…