Wilken A. Misael

collaborators

3 papers

physics.chem-ph2025

Core-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry

Wilken Aldair Misael, Lucia Amidani, Juliane MÃ¤rz +4

Advanced X-ray spectroscopic techniques are widely recognized as state-of-the-art tools for probing the electronic structure, bonding, and chemical environments of the heaviest ele…

physics.chem-ph2024

Core excitations of uranyl in Cs $_{2}$ UO $_{2}$ Cl $_{4}$ from relativistic embedded damped-response time-dependent density functional theory calculations

Wilken Aldair Misael, AndrÃ© 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…

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 Cs $_{2}$ UO $_{2}$ Cl $_{4}$

Wilken Aldair Misael, Andre Severo Pereira Gomes

We investigate the core-level ionization energies of the bare uranyl ion (UO $_{2}^{2 +}$ ) and its interaction with X-rays when it is hosted in the Cs $_{2}$ UO $_{2}$ Cl $_{4}$ crystalline envir…

Core-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry

Core excitations of uranyl in Cs2​UO2​Cl4​ from relativistic embedded damped-response time-dependent density functional theory calculations

Relativistic Embedded Equation-of-Motion Coupled-Cluster Approach to the Core-Ionized States of Actinides: A Case Study of Uranyl(VI) in Cs2​UO2​Cl4​

Core excitations of uranyl in Cs $_{2}$ UO $_{2}$ Cl $_{4}$ from relativistic embedded damped-response time-dependent density functional theory calculations

Relativistic Embedded Equation-of-Motion Coupled-Cluster Approach to the Core-Ionized States of Actinides: A Case Study of Uranyl(VI) in Cs $_{2}$ UO $_{2}$ Cl $_{4}$