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Chem. Chem. Phys."],"abstract":"<jats:p>The nuclear waste problem is one of the main interests of rare earth and actinide element chemistry. Here we present the analysis of frontier orbitals and bonding energy of actinide-organic complexes through four-component relativistic calculations.<\/jats:p>","DOI":"10.1039\/d2cp05399c","type":"journal-article","created":{"date-parts":[[2023,1,12]],"date-time":"2023-01-12T08:02:09Z","timestamp":1673510529000},"page":"5592-5601","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Relativistic quantum calculations to understand the contribution of f-type atomic orbitals and chemical bonding of actinides with organic ligands"],"prefix":"10.1039","volume":"25","author":[{"given":"Andy D.","family":"Zapata-Escobar","sequence":"first","affiliation":[{"name":"Institute of Modelling and Innovation on Technology (IMIT), CONICET-UNNE, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Srimanta","family":"Pakhira","sequence":"additional","affiliation":[{"name":"Department of Physics, Department of Metallurgy Engineering and Materials Science (MEMS), Centre for Advanced Electronics (CAE), Indian Institute of Technology Indore (IIT Indore), Simrol, Khandwa Road, Indore, 453552, Madhya Pradesh (M.P.), India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Joaquin","family":"Barroso-Flores","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica, Universidad Nacional Aut\u00f3noma de M\u00e9xico (UNAM), Circuito Exterior SN, Ciudad Universitaria, Coyoac\u00e1n CP, 04510 Ciudad de Mexico, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gustavo A.","family":"Aucar","sequence":"additional","affiliation":[{"name":"Institute of Modelling and Innovation on Technology (IMIT), CONICET-UNNE, Argentina"},{"name":"Physics Department, Natural and Exact Science Faculty, Northeastern University of Argentina, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5184-1406","authenticated-orcid":false,"given":"Jose L.","family":"Mendoza-Cortes","sequence":"additional","affiliation":[{"name":"Department of Physics, Scientific Computing, Material Sciences and Engineering, High-Performance Material Institute, Condensed Matter-High Magnetic Field National Lab, Florida State University, Tallahassee, FL, 32310, USA"},{"name":"Department of Chemical and Biomedical Engineering, FAMU-FSU Joint College of Engineering, Tallahassee, FL 32310, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2023]]},"reference":[{"key":"D2CP05399C\/cit1\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41598-018-37186-2","volume":"9","author":"Ohtsuka","year":"2019","journal-title":"Sci. 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