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                  <title>3rd International Workshop on Theory Frontiers in Actinide Science: Chemistry &amp; Materials</title>
                  <date type="start">2026-03-25</date>
                  <date type="end">2026-03-27</date>
                  <settlement>Seattle</settlement>
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              <p>High-energy-resolution X-ray spectroscopies such as HERFD-XANES and Resonant Inelastic X-ray Scattering (RIXS) are powerful probes of actinide electronic structure and coordination. Predictive theoretical descriptions are particularly challenging for poorly characterized actinides.&lt;br /&gt;We combine HERFD-XANES experiments with relativistic quantum chemical calculations to study uranium(VI) and protactinium(V) complexes of environmental relevance. Uranylcompounds with varying ligand fields and O=U=O bending serve as benchmarks; U M&lt;sub&gt;4&lt;/sub&gt;-edge HERFD-XANES spectra are interpreted using relativistic time-dependent density functionaltheory (TD-DFT) [1,2].&lt;br /&gt;The focus is then placed on protactinium(V) [3]. HERFD-XANES spectra at the Pa L&lt;sub&gt;3&lt;/sub&gt;-edge in hydrofluoric and oxalic acid solutions show closely related features, raising questions about Pa(V)speciation and oxo bonding. These spectra are analyzed using TD-DFT together with multi-reference spin–orbit SO-RASSCF and SO-RASPT2 calculations.&lt;br /&gt;Predictive Pa L&lt;sub&gt;3&lt;/sub&gt;-edge RIXS maps, computed exclusively with SO-RASSCF/SO-RASPT2, reveal sensitive fingerprints of metal-centered and charge-transfer excitations, providing clear targets forfuture high-resolution RIXS experiments on protactinium complexes.&lt;br /&gt;&lt;br /&gt;&lt;b&gt;References:&lt;/b&gt;&lt;br /&gt;[1] W. A. Misael, A. S. P. Gomes. Core excitations of uranyl in Cs&lt;sub&gt;2&lt;/sub&gt;UO&lt;sub&gt;2&lt;/sub&gt;Cl&lt;sub&gt;4&lt;/sub&gt; from relativistic embedded damped response time-dependent density functional theory calculations. Inorg. Chem. 2023, 62, 29, 11589–11601.&lt;br /&gt;[2] W. A. Misael, J. März,, L. Amidani, E. F. Bazarkina, K. O. Kvashnina, V. Vallet, A. S. P. Gomes. Core-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-raySpectroscopy and Relativistic Quantum Chemistry. Inorg. Chem. 2025, 64, 45, 22487–22502.&lt;br /&gt;[3] M. Maloubier, T. Shaaban, F. Réal, C. Le Naour, H. Oher, T. Aubert, P. L. Solari, B. Siberchicot, R. Maurice, V. Vallet. Speciation of Protactinium(V) in Hydrochloric Acid solutions: evidence of theProtactinium(V) Monooxo Bond Stability, Angew. Chem. Int. Ed. 2025, e18403.</p>
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