{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T13:00:27Z","timestamp":1785416427501,"version":"3.56.0"},"reference-count":37,"publisher":"Wiley","issue":"20","license":[{"start":{"date-parts":[[2026,7,17]],"date-time":"2026-07-17T00:00:00Z","timestamp":1784246400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,7,17]],"date-time":"2026-07-17T00:00:00Z","timestamp":1784246400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100006261","name":"Taif University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100006261","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2026,7,30]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    We present a relativistic density\u2010functional and explainable machine learning study of the vertical electron affinity (EA) of 14 homologous actinide(IV) carboxylate complexes [M(L)\n                    <jats:sub>3<\/jats:sub>\n                    ]\n                    <jats:sup>+<\/jats:sup>\n                    (M\u2009=\u2009Th\u2013Lr; L\u2009=\u2009propionate, acrylate). All values were obtained at the MN12\u2010L level via the def2\u2010TZVPPD basis set for H, C, and O and a Stuttgart small\u2010core relativistic effective\u2010core potential, together with its associated valence basis, for the actinide. For every (metal, ligand) pair, all physically accessible An(IV) multiplicities were considered (52 calculations in total), and the ground state was assigned to the multiplicity with the lowest total electronic energy. The EA, evaluated as the negative of the lower \u03b1\u2010 and \u03b2\u2010LUMO eigenvalues (the \u201ctrue LUMO\u201d), increases monotonically across the series from 5.53\u2009eV at Th(5f\n                    <jats:sup>0<\/jats:sup>\n                    ) to 10.80\u2009eV at Lr(5f\n                    <jats:sup>13<\/jats:sup>\n                    ) for the propionates (5.95\u2009\u2192\u200910.58\u2009eV for the acrylates), with one outlier: at Th, the LUMO is forced into the 7\u2009s\/7p\u2013ligand manifold because no 5f acceptor is available. Squared coefficient population analysis of the corrected ground\u2010state wavefunctions confirms that for Pa\u2013No, the LUMO is predominantly metal\u20105f (59%\u201382% on the metal), whereas at Lr, the highest\u2010energy 5f spin orbital mixes strongly with the carboxylate \u03c0* manifold (5f \u224820%\u201328%, O \u224842%\u201350%). A nine\u2010feature explainable machine\u2010learning model trained on the\u00a0corrected dataset reproduces the EA series under leave\u2013one\u2010metal\u2010out cross\u2010validation with\n                    <jats:italic>R<\/jats:italic>\n                    <jats:sup>2<\/jats:sup>\n                    \u2009=\u2009+0.70 and MAE\u2009=\u20090.56\u2009eV; permutation and SHapley additive exPlanations (SHAP) analyses identify the 5f\u2010electron count and the atomic spin\u2013orbit constant as the single dominant predictor cluster (Pearson r\u2009=\u2009+0.94 for the 5f count). The cross\u2010ligand transferability is excellent (\n                    <jats:italic>R<\/jats:italic>\n                    <jats:sup>2<\/jats:sup>\n                    \u2009=\u20090.85\u20130.88, MAE\u2009=\u20090.35\u20130.43\u2009eV). The combined DFT\u2013ML analysis provides a quantitative reference for An (IV) carboxylate EAs and isolates the 5f\u2010shell occupation as the single physical lever governing their reduction propensity.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70469","type":"journal-article","created":{"date-parts":[[2026,7,17]],"date-time":"2026-07-17T09:51:44Z","timestamp":1784281904000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Electron Affinity of Actinide (\n                    <scp>IV<\/scp>\n                    ) Carboxylate Complexes From\n                    <scp>MN12<\/scp>\n                    \u2010L Density\u2010Functional Calculations and Explainable Machine Learning"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0477-5896","authenticated-orcid":false,"given":"Ali A.","family":"Khairbek","sequence":"first","affiliation":[{"name":"Department of Mechanical Engineering University Centre for Research &amp; Development, Chandigarh University  Mohali Punjab India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7432-0152","authenticated-orcid":false,"given":"Mohammad Abd Al\u2010Hakim","family":"Badawi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science Latakia University  Latakia Syrian Arab Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1370-3875","authenticated-orcid":false,"given":"Ralph","family":"Puchta","sequence":"additional","affiliation":[{"name":"Inorganic Chemistry, Department of Chemistry and Pharmacy University of Erlangen\u2010Nuremberg  Erlangen Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dalia I.","family":"Saleh","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science Taif University  Taif city Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9025-7306","authenticated-orcid":false,"given":"Samy F.","family":"Mahmoud","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, College of Science Taif University  Taif city Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0011-633X","authenticated-orcid":false,"given":"Renjith","family":"Thomas","sequence":"additional","affiliation":[{"name":"Department of Chemistry St Berchmans College (Autonomous)  Changanassery Kerala India"},{"name":"Centre for Theoretical and Computational Chemistry, St Berchmans College (Autonomous)  Changanassery Kerala India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,7,17]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsenvironau.4c00037"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41570\u2010024\u201000682\u20103"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/D5QI00975H"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41570\u2010024\u201000641\u2010y"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00145"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/s42004\u2010025\u201001646\u20104"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/ange.202422974"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.4c01504"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.3c12721"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1039\/D5DT02372F"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.5c01743"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ceramint.2023.10.215"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0297853"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.3c07129"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1103\/7bqn\u2010y2d7"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1039\/d5cc05274b"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1039\/D6DT00462H"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/JCC.70361"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1007\/S11144\u2010022\u201002316\u20105\/METRICS"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/JCC.70194"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/J.COMPTC.2025.115223"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4DT02225D"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4DT02970D"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/J.MCAT.2024.114412"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/J.CES.2025.122176"},{"key":"e_1_2_10_27_1","volume-title":"Gaussian 16, Revision C.01","author":"Frisch M. 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