{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T20:18:07Z","timestamp":1788466687974,"version":"build-2803163510"},"reference-count":129,"publisher":"American Chemical Society (ACS)","issue":"35","license":[{"start":{"date-parts":[[2026,8,22]],"date-time":"2026-08-22T00:00:00Z","timestamp":1787356800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,22]],"date-time":"2026-08-22T00:00:00Z","timestamp":1787356800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,22]],"date-time":"2026-08-22T00:00:00Z","timestamp":1787356800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","award":["SC0026306"],"award-info":[{"award-number":["SC0026306"]}],"id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,3]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The fully self-consistent GW (scGW) approximation provides a Green\u2019s-function approach that is starting-point independent and offers a favorable cost-to-accuracy balance compared to high-level wave function methods. Here, we present an all-electron scGW study of uranium-containing diatomics (UC, UN, UO, and UF), incorporating relativistic effects through the exact two-component (X2C) formalism. We evaluate adiabatic ionization energies as well as electron-attachment and detachment energetics (AEA and VDE), together with equilibrium structures and harmonic vibrational frequencies, and we assess their sensitivity to basis-set choice and relativistic treatment. We find that scGW yields ionization energies and vibrational properties in very good agreement with experiment and high-accuracy theoretical estimates. For AEA and VDE, diffuse basis sets are essential for convergence. UF is a particularly challenging case for scalar relativistic methods because its electron-attachment and vertical detachment energies are strongly affected by spin\u2013orbit coupling, highlighting the importance of including SOC consistently in the electronic-structure treatment. These results establish all-electron X2C-scGW as a practical route for accurate actinide-molecule energetics and spectroscopy and motivate future applications to larger uranium-containing systems.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c01775","type":"journal-article","created":{"date-parts":[[2026,8,23]],"date-time":"2026-08-23T21:15:51Z","timestamp":1787519751000},"page":"9997-10007","source":"Crossref","is-referenced-by-count":0,"title":["All-Electron\nRelativistic Fully Self-Consistent\n                    <i>GW<\/i>\n                    Study of Heteronuclear\nActinide-Containing Diatomics"],"prefix":"10.1021","volume":"17","author":[{"given":"Jacob","family":"Adamski","sequence":"first","affiliation":[{"name":"University of Michigan , , , ,","place":["Ann Arbor, Michigan, United States, 48109"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6457-209X","authenticated-orcid":true,"given":"Vibin","family":"Abraham","sequence":"additional","affiliation":[{"name":"University of Michigan , , , ,","place":["Ann Arbor, Michigan, United States, 48109"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4363-8285","authenticated-orcid":true,"given":"Dominika","family":"Zgid","sequence":"additional","affiliation":[{"name":"University of Michigan , , , ,","place":["Ann Arbor, Michigan, United States, 48109"]},{"name":"University of Michigan , , , ,","place":["Ann Arbor, Michigan, United States, 48109"]},{"name":"University of Warsaw , , ,","place":["Warsaw, Poland, 02-093"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,22]]},"reference":[{"key":"2026090315412927100_cit1","doi-asserted-by":"publisher","first-page":"242","DOI":"10.1021\/acs.inorgchem.4c04503","article-title":"Trends in Methanol-Solvated Actinide Ions and Actinide\nExpanded Porphyrin Complexes","volume":"64","author":"Oakley","year":"2025","journal-title":"Inorg. Chem."},{"key":"2026090315412927100_cit2","doi-asserted-by":"publisher","first-page":"3614","DOI":"10.1021\/acs.jctc.7b00526","article-title":"Assessment of tuned\nrange separated exchange functionals for spectroscopies and properties\nof uranium complexes","volume":"13","author":"Duignan","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit3","doi-asserted-by":"publisher","first-page":"9178","DOI":"10.1021\/acs.jpca.5b06370","article-title":"A quasi-relativistic\ndensity functional theory study of the actinyl (VI, V)(An= U, Np,\nPu) complexes with a six-membered macrocycle containing pyrrole, pyridine,\nand furan subunits","volume":"119","author":"Lan","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit4","doi-asserted-by":"publisher","first-page":"21379","DOI":"10.1039\/D4CP01514B","article-title":"Extension\nof the D3\nand D4 London dispersion corrections to the full actinides series","volume":"26","author":"Wittmann","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090315412927100_cit5","doi-asserted-by":"publisher","first-page":"21010","DOI":"10.1039\/C6CP00262E","article-title":"4-Component\nrelativistic calculations of L 3 ionization and excitations for the\nisoelectronic species UO 2 2+, OUN+ and UN 2","volume":"18","author":"South","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090315412927100_cit6","doi-asserted-by":"publisher","first-page":"375","DOI":"10.1002\/9781118688304.ch14","article-title":"Computational Studies of Bonding\nand Reactivity in Actinide Molecular Complexes","author":"Batista","year":"2015","journal-title":"Computational Methods in Lanthanide and Actinide Chemistry"},{"key":"2026090315412927100_cit7","doi-asserted-by":"publisher","first-page":"A796","DOI":"10.1103\/PhysRev.139.A796","article-title":"New Method\nfor Calculating the One-Particle Green\u2019s Function with Application\nto the Electron-Gas Problem","volume":"139","author":"Hedin","year":"1965","journal-title":"Phys. Rev."},{"key":"2026090315412927100_cit8","doi-asserted-by":"publisher","first-page":"601","DOI":"10.1103\/RevModPhys.74.601","article-title":"Electronic\nexcitations: density-functional\nversus many-body Green\u2019s-function approaches","volume":"74","author":"Onida","year":"2002","journal-title":"Rev. Mod. Phys."},{"key":"2026090315412927100_cit9","doi-asserted-by":"publisher","first-page":"00377","DOI":"10.3389\/fchem.2019.00377","article-title":"The GW Compendium:\nA Practical Guide\nto Theoretical Photoemission Spectroscopy","volume":"7","author":"Golze","year":"2019","journal-title":"Front.\nChem."},{"key":"2026090315412927100_cit10","doi-asserted-by":"publisher","first-page":"749779","DOI":"10.3389\/fchem.2021.749779","article-title":"The GW\nMiracle in Many-Body Perturbation\nTheory for the Ionization Potential of Molecules","volume":"9","author":"Bruneval","year":"2021","journal-title":"Front. Chem."},{"key":"2026090315412927100_cit11","doi-asserted-by":"publisher","DOI":"10.1063\/1.3624731","article-title":"An O(N3) implementation of Hedin\u2019s\nGW approximation for molecules","volume":"135","author":"Foerster","year":"2011","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit12","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/14\/5\/053020","article-title":"Resolution-of-identity\napproach to Hartree-Fock, hybrid density functionals, RPA, MP2 and\nGW with numeric atom-centered orbital basis functions","volume":"14","author":"Ren","year":"2012","journal-title":"New J. Phys."},{"key":"2026090315412927100_cit13","doi-asserted-by":"publisher","first-page":"1952","DOI":"10.1080\/00268976.2015.1025113","article-title":"Coupled-cluster reference\nvalues\nfor the GW27 and GW100 test sets for the assessment of GW methods","volume":"113","author":"Krause","year":"2015","journal-title":"Mol. Phys."},{"key":"2026090315412927100_cit14","doi-asserted-by":"publisher","first-page":"5076","DOI":"10.1021\/acs.jctc.6b00774","article-title":"Benchmark of GW Approaches\nfor the GW100 Test Set","volume":"12","author":"Caruso","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit15","doi-asserted-by":"publisher","first-page":"7504","DOI":"10.1021\/acs.jctc.1c00738","article-title":"Scalable Molecular\nGW Calculations: Valence and Core Spectra","volume":"17","author":"Mejia-Rodriguez","year":"2021","journal-title":"J.\nChem. Theory Comput."},{"key":"2026090315412927100_cit16","doi-asserted-by":"publisher","first-page":"1742","DOI":"10.1021\/acs.jctc.9b01235","article-title":"Robust Analytic-Continuation\nApproach to Many-Body GW Calculations","volume":"16","author":"Duchemin","year":"2020","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026090315412927100_cit17","doi-asserted-by":"publisher","first-page":"2528","DOI":"10.1021\/acs.jctc.5b01238","article-title":"Quasi-particle\nself-consistent GW for molecules","volume":"12","author":"Kaplan","year":"2016","journal-title":"J. Chem. Theory\nComput."},{"key":"2026090315412927100_cit18","doi-asserted-by":"publisher","first-page":"877","DOI":"10.1021\/acs.jctc.7b01192","article-title":"Assessing GW Approaches for Predicting Core Level Binding Energies","volume":"14","author":"van Setten","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit19","doi-asserted-by":"publisher","first-page":"1840","DOI":"10.1021\/acs.jpclett.9b03423","article-title":"Accurate Absolute\nand Relative Core-Level\nBinding Energies from GW","volume":"11","author":"Golze","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090315412927100_cit20","doi-asserted-by":"publisher","first-page":"8666","DOI":"10.1021\/acs.jpclett.2c01935","article-title":"Modeling X-ray Photoelectron Spectroscopy of Macromolecules\nUsing GW","volume":"13","author":"Galleni","year":"2022","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090315412927100_cit21","doi-asserted-by":"publisher","first-page":"7570","DOI":"10.1021\/acs.jctc.2c00617","article-title":"Benchmark of GW Methods\nfor Core-Level Binding Energies","volume":"18","author":"Li","year":"2022","journal-title":"J. Chem. Theory\nComput."},{"key":"2026090315412927100_cit22","doi-asserted-by":"publisher","first-page":"4919","DOI":"10.1021\/acs.jctc.2c00247","article-title":"Basis Set Selection\nfor Molecular Core-Level GW Calculations","volume":"18","author":"Mejia-Rodriguez","year":"2022","journal-title":"J.\nChem. Theory Comput."},{"key":"2026090315412927100_cit23","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.100.085112","article-title":"Effect of propagator\nrenormalization on the band gap of insulating solids","volume":"100","author":"Iskakov","year":"2019","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit24","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.106.235104","article-title":"Fully self-consistent\nfinite-temperature GW in Gaussian Bloch orbitals\nfor solids","volume":"106","author":"Yeh","year":"2022","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit25","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.102.085105","article-title":"Ab initio self-energy\nembedding for the photoemission spectra of NiO and MnO","volume":"102","author":"Iskakov","year":"2020","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit26","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.96.155106","article-title":"Testing self-energy\nembedding theory in combination with GW","volume":"96","author":"Lan","year":"2017","journal-title":"Phys.\nRev. B"},{"key":"2026090315412927100_cit27","doi-asserted-by":"publisher","first-page":"6197","DOI":"10.1021\/acs.jctc.3c00615","article-title":"Low-Scaling Algorithm\nfor the Random Phase Approximation\nUsing Tensor Hypercontraction with k-point Sampling","volume":"19","author":"Yeh","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit28","doi-asserted-by":"publisher","first-page":"3184","DOI":"10.1021\/acs.jctc.4c00085","article-title":"Low-Scaling Algorithms for GW and\nConstrained Random\nPhase Approximation Using Symmetry-Adapted Interpolative Separable\nDensity Fitting","volume":"20","author":"Yeh","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit29","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.96.035147","article-title":"Compressing Green\u2019s\nfunction using intermediate representation between imaginary-time\nand real-frequency domains","volume":"96","author":"Shinaoka","year":"2017","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit30","doi-asserted-by":"publisher","DOI":"10.1063\/1.3089567","article-title":"Levels of\nself-consistency in the\nGW approximation","volume":"130","author":"Stan","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit31","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.81.085103","article-title":"Fully self-consistent\nGW calculations\nfor molecules","volume":"81","author":"Rostgaard","year":"2010","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit32","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.86.081102","article-title":"Unified description of ground and\nexcited states of finite systems:\nThe self-consistent GW approach","volume":"86","author":"Caruso","year":"2012","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit33","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.98.155143","article-title":"c. v.; Kresse, G. Beyond the quasiparticle\napproximation: Fully self-consistent GW calculations","volume":"98","author":"Grumet","year":"2018","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit34","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.83.115108","article-title":"calculations\nof electronic transport in thiol- and amine-linked molecular junctions","volume":"83","author":"Strange","year":"2011","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit35","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.88.075105","article-title":"Self-consistent GW: All-electron implementation\nwith localized basis functions","volume":"88","author":"Caruso","year":"2013","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit36","doi-asserted-by":"publisher","DOI":"10.1063\/5.0055191","article-title":"Interpretation of multiple\nsolutions in fully iterative GF2 and GW\nschemes using local analysis of two-particle density matrices","volume":"155","author":"Pokhilko","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit37","doi-asserted-by":"publisher","first-page":"3109","DOI":"10.1021\/acs.jctc.3c01279","article-title":"Comparing Self-Consistent GW and Vertex-Corrected G0W0 (G0W0\u0393) Accuracy for Molecular Ionization Potentials","volume":"20","author":"Wen","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit38","doi-asserted-by":"publisher","DOI":"10.1063\/5.0215954","article-title":"Tensor hypercontraction\nfor fully self-consistent imaginary-time GF2 and GWSOX methods: Theory,\nimplementation, and role of the Green\u2019s function second-order\nexchange for intermolecular interactions","volume":"161","author":"Pokhilko","year":"2024","journal-title":"J.\nChem. Phys."},{"key":"2026090315412927100_cit39","doi-asserted-by":"publisher","DOI":"10.1063\/5.0269572","article-title":"Tensor hypercontraction\nfor self-consistent vertex corrected GW with static and dynamic screening;\napplications to molecules and solids with superexchange","volume":"162","author":"Pokhilko","year":"2025","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit40","doi-asserted-by":"publisher","first-page":"12526","DOI":"10.1021\/acs.jpclett.4c03126","article-title":"Why Does the GW Approximation Give Accurate Quasiparticle\nEnergies? The Cancellation of Vertex Corrections Quantified","volume":"15","author":"Fo\u0308rster","year":"2024","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090315412927100_cit41","doi-asserted-by":"publisher","first-page":"5958","DOI":"10.1021\/acs.jctc.3c00512","article-title":"Two-Component\nGW Calculations:\nCubic Scaling Implementation and Comparison of Vertex-Corrected and\nPartially Self-Consistent GW Variants","volume":"19","author":"Fo\u0308rster","year":"2023","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026090315412927100_cit42","doi-asserted-by":"publisher","first-page":"1709","DOI":"10.1021\/acs.jctc.4c01639","article-title":"Beyond Quasi-Particle\nSelf-Consistent GW for Molecules with Vertex Corrections","volume":"21","author":"Fo\u0308rster","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit43","doi-asserted-by":"publisher","first-page":"3218","DOI":"10.1021\/acs.jctc.4c00090","article-title":"Fully Dynamic G3W2 Self-Energy for\nFinite Systems:\nFormulas and Benchmark","volume":"20","author":"Bruneval","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit44","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/aa5d34","article-title":"Finite temperature\nquantum embedding theories for correlated systems","volume":"19","author":"Zgid","year":"2017","journal-title":"New J. Phys."},{"key":"2026090315412927100_cit45","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.1.043803","article-title":"Multitier\nself-consistent GW + EDMFT","volume":"1","author":"Nilsson","year":"2017","journal-title":"Phys. Rev. Mater."},{"key":"2026090315412927100_cit46","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.90.086402","article-title":"First-Principles Approach to the\nElectronic Structure of Strongly Correlated Systems: Combining the GW Approximation and Dynamical Mean-Field Theory","volume":"90","author":"Biermann","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"2026090315412927100_cit47","doi-asserted-by":"publisher","first-page":"3512","DOI":"10.1021\/acs.jctc.2c00240","article-title":"Green\u2019s\nfunction\nformulation of quantum defect embedding theory","volume":"18","author":"Sheng","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit48","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.84.085144","article-title":"GW calculations including spin-orbit\ncoupling: Application to Hg chalcogenides","volume":"84","author":"Sakuma","year":"2011","journal-title":"Phys.\nRev. B"},{"key":"2026090315412927100_cit49","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.85.155129","article-title":"Electronic structure\nof Pu and Am metals by self-consistent relativistic GW method","volume":"85","author":"Kutepov","year":"2012","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit50","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.88.045412","article-title":"Effect of\nspin-orbit interaction on the optical spectra of single-layer, double-layer,\nand bulk MoS2","volume":"88","author":"Molina-Sa\u0301nchez","year":"2013","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit51","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.88.045206","article-title":"GW study of topological\ninsulators Bi2Se3, Bi2Te3, and Sb2Te3: Beyond the\nperturbative one-shot approach","volume":"88","author":"Aguilera","year":"2013","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit52","doi-asserted-by":"publisher","first-page":"4467","DOI":"10.1038\/srep04467","article-title":"Relativistic\nGW calculations on CH3NH3PbI3\nand CH3NH3SnI3 perovskites for solar cell applications","volume":"4","author":"Umari","year":"2014","journal-title":"Sci. Rep."},{"key":"2026090315412927100_cit53","doi-asserted-by":"publisher","first-page":"969","DOI":"10.1021\/ct501069b","article-title":"One-Electron Energies\nfrom the Two-Component GW Method","volume":"11","author":"Ku\u0308hn","year":"2015","journal-title":"J. Chem. Theory\nComput."},{"key":"2026090315412927100_cit54","doi-asserted-by":"publisher","first-page":"3523","DOI":"10.1021\/acs.jctc.6b00114","article-title":"Implementation\nand\nValidation of Fully Relativistic GW Calculations: Spin-Orbit Coupling\nin Molecules, Nanocrystals, and Solids","volume":"12","author":"Scherpelz","year":"2016","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026090315412927100_cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.5094244","article-title":"Ionized, electron-attached,\nand excited states of molecular\nsystems with spin-orbit coupling: Two-component GW and Bethe-Salpeter\nimplementations","volume":"150","author":"Holzer","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit56","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.89.035104","article-title":"GW quasiparticle calculations with\nspin-orbit coupling\nfor the light actinides","volume":"89","author":"Ahmed","year":"2014","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit57","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.82.045108","article-title":"First-principles\nmodeling of localized d states with the GW@ LDA+ U approach","volume":"82","author":"Jiang","year":"2010","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.2213262","article-title":"Probing the electronic\nstructure\nof UO+ with high-resolution photoelectron spectroscopy","volume":"125","author":"Goncharov","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit59","doi-asserted-by":"publisher","first-page":"669","DOI":"10.1016\/0009-2614(96)00898-6","article-title":"Ab initio\ntotal atomization energies of small molecules \u2013 towards the\nbasis set limit","volume":"259","author":"Martin","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"2026090315412927100_cit60","doi-asserted-by":"publisher","DOI":"10.1063\/1.1879832","article-title":"A theoretical study\nof the gas-phase chemi-ionization reaction between uranium and oxygen\natoms","volume":"122","author":"Paulovic\u030c","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit61","doi-asserted-by":"publisher","first-page":"1725","DOI":"10.1021\/cr500426s","article-title":"Quantum chemical\ncalculations and experimental investigations of molecular actinide\noxides","volume":"115","author":"Kovacs","year":"2015","journal-title":"Chem. Rev."},{"key":"2026090315412927100_cit62","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1016\/B978-0-12-821978-2.00134-3","volume-title":"Comprehensive\nComputational Chemistry (First ed.)","author":"Autschbach","year":"2024","edition":"first"},{"key":"2026090315412927100_cit63","doi-asserted-by":"publisher","first-page":"701","DOI":"10.1038\/s41570-024-00641-y","article-title":"Understanding covalency in molecular f-block compounds\nfrom the synergy of spectroscopy and quantum chemistry","volume":"8","author":"Kaltsoyannis","year":"2024","journal-title":"Nature Reviews Chemistry"},{"key":"2026090315412927100_cit64","doi-asserted-by":"crossref","DOI":"10.1002\/9781118688304","volume-title":"Computational methods\nin lanthanide and actinide chemistry","author":"Dolg","year":"2015"},{"key":"2026090315412927100_cit65","doi-asserted-by":"publisher","first-page":"6732","DOI":"10.1021\/acs.jctc.2c00812","article-title":"Route to Chemical Accuracy for Computational Uranium Thermochemistry","volume":"18","author":"Zhang","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit66","doi-asserted-by":"publisher","first-page":"5586","DOI":"10.1021\/acs.jpca.4c02845","article-title":"Energetic\nand Electronic Properties of UO0\/\u00b1 and UF0\/\u00b1","volume":"128","author":"Romeu","year":"2024","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit67","doi-asserted-by":"publisher","first-page":"7944","DOI":"10.1021\/acs.jpca.2c06012","article-title":"Electronic\nProperties of UN and UN- from Photoelectron Spectroscopy and Correlated\nMolecular Orbital Theory","volume":"126","author":"de Melo","year":"2022","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit68","doi-asserted-by":"publisher","first-page":"1588","DOI":"10.1021\/acs.jpca.2c08556","article-title":"Bonding, Thermodynamics, and Spectroscopy\nof the Metal Borides UB0\/\u00b1 and WB0\/\u00b1","volume":"127","author":"de Melo","year":"2023","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit69","doi-asserted-by":"publisher","first-page":"9392","DOI":"10.1021\/acs.jpca.2c06978","article-title":"Theoretical\nand Experimental Study of the Spectroscopy and Thermochemistry of\nUC+\/0\/\u2013","volume":"126","author":"de Melo","year":"2022","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit70","doi-asserted-by":"publisher","first-page":"5","DOI":"10.1007\/s00214-022-02947-w","article-title":"Theoretical\ninvestigation of the structure and spectroscopy of uranium oxide species","volume":"142","author":"Yousfi","year":"2023","journal-title":"Theor. Chem. Acc."},{"key":"2026090315412927100_cit71","doi-asserted-by":"publisher","first-page":"6007","DOI":"10.1021\/jp1016328","article-title":"Ionization energies for the actinide mono-and dioxides\nseries, from Th to Cm: theory versus experiment","volume":"114","author":"Infante","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit72","doi-asserted-by":"publisher","first-page":"9684","DOI":"10.1021\/jp312362e","article-title":"Spectroscopic and Theoretical Investigations of UF\nand UF+","volume":"117","author":"Antonov","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit73","doi-asserted-by":"publisher","first-page":"11104","DOI":"10.1063\/1.1811607","article-title":"Density functional\ninvestigations\nof the properties and thermochemistry of UF n and UCl n (n= 1,\u00b7\u00b7\u00b7,\n6)","volume":"121","author":"Batista","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit74","doi-asserted-by":"publisher","DOI":"10.1063\/5.0157884","article-title":"High resolution\nelectronic spectroscopy of uranium mononitride, UN","volume":"158","author":"Le","year":"2023","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit75","doi-asserted-by":"publisher","DOI":"10.1063\/1.4803472","article-title":"Resonant two-photon ionization spectroscopy of jet-cooled\nUN: Determination of the ground state","volume":"138","author":"Matthew","year":"2013","journal-title":"J. Chem.\nPhys."},{"key":"2026090315412927100_cit76","doi-asserted-by":"publisher","DOI":"10.1063\/1.5144299","article-title":"Spectroscopic and\ntheoretical studies\nof UN and UN+","volume":"152","author":"Battey","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit77","doi-asserted-by":"publisher","first-page":"2295","DOI":"10.1021\/acs.jpca.2c08461","article-title":"Chemical Bonding\nin Isoelectronic NdO2 and SmO22+","volume":"127","author":"Ning","year":"2023","journal-title":"J. Phys. Chem.\nA"},{"key":"2026090315412927100_cit78","doi-asserted-by":"publisher","first-page":"2523","DOI":"10.1021\/acs.jpca.7b01344","article-title":"Relativistic\nmultireference quantum chemical study of the electronic structure\nof actinide trioxide molecules","volume":"121","author":"Kova\u0301cs","year":"2017","journal-title":"J. Phys. Chem.\nA"},{"key":"2026090315412927100_cit79","doi-asserted-by":"publisher","first-page":"107","DOI":"10.1021\/acs.jpca.2c06968","article-title":"Multireference wavefunction-based\ninvestigation of the ground and excited states of LrF and LrO","volume":"127","author":"North","year":"2023","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit80","doi-asserted-by":"publisher","first-page":"14507","DOI":"10.1021\/acs.inorgchem.9b02096","article-title":"Accurate predictions of volatile\nplutonium thermodynamic\nproperties","volume":"58","author":"Kervazo","year":"2019","journal-title":"Inorganic chemistry"},{"key":"2026090315412927100_cit81","doi-asserted-by":"publisher","first-page":"673","DOI":"10.1021\/acs.jpclett.6b02968","article-title":"Puzzling lack\nof temperature dependence of the PuO2\nmagnetic susceptibility explained according to ab initio wave function\ncalculations","volume":"8","author":"Gendron","year":"2017","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090315412927100_cit82","doi-asserted-by":"publisher","first-page":"9389","DOI":"10.1021\/acs.jpca.3c05803","article-title":"Multiconfiguration\nPair-Density Functional Theory for\nVertical Excitation Energies in Actinide Molecules","volume":"127","author":"Sarkar","year":"2023","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit83","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2023.2236246","article-title":"Theoretical molecular\nspectroscopy\nof actinide compounds: The ThO molecule","volume":"123","author":"Zaitsevskii","year":"2025","journal-title":"Mol.\nPhys."},{"key":"2026090315412927100_cit84","doi-asserted-by":"publisher","first-page":"2919","DOI":"10.1039\/b401472n","article-title":"Relativistic\nquantum chemistry: the multiconfigurational\napproach","volume":"6","author":"Roos","year":"2004","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090315412927100_cit85","doi-asserted-by":"publisher","DOI":"10.1103\/jpj3-l4c3","article-title":"Ionization potential\nand electron affinity of superheavy element 119: Relativistic high-order\ncoupled-cluster study with QED corrections","volume":"112","author":"Saetgaraev","year":"2025","journal-title":"Phys. Rev. A"},{"key":"2026090315412927100_cit86","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.104.012819","article-title":"Electron affinity of oganesson","volume":"104","author":"Kaygorodov","year":"2021","journal-title":"Phys. Rev. A"},{"key":"2026090315412927100_cit87","doi-asserted-by":"publisher","first-page":"5335","DOI":"10.1021\/acs.jpca.1c03675","article-title":"Coupled cluster\nstudies of platinum-actinide\ninteractions. thermochemistry of PtAnO n+(n= 0\u20132 and An= U,\nNp, Pu)","volume":"125","author":"Feng","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit88","doi-asserted-by":"publisher","first-page":"6913","DOI":"10.1021\/acs.jpca.0c05925","article-title":"Calculated\nionization potentials\nof MO3 and MO2 for M= U, Mo, W, and Nd","volume":"124","author":"Vasiliu","year":"2020","journal-title":"J. Phys.\nChem. A"},{"key":"2026090315412927100_cit89","doi-asserted-by":"publisher","first-page":"7579","DOI":"10.1021\/acs.jpca.3c04420","article-title":"Coupled cluster study of the heats of formation of\nUF6 and the uranium oxyhalides, UO2 \u00d7 2 (X= F, Cl, Br, I, and\nAt)","volume":"127","author":"Andriola","year":"2023","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit90","doi-asserted-by":"publisher","first-page":"4095","DOI":"10.1021\/jp710334b","article-title":"Prediction\nof vibrational frequencies of UO22+ at the CCSD (T) level","volume":"112","author":"Jackson","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit91","doi-asserted-by":"publisher","DOI":"10.1063\/5.0063307","article-title":"Electronic structure of NdO via slow photoelectron\nvelocity-map imaging spectroscopy","volume":"155","author":"Babin","year":"2021","journal-title":"J. Chem.\nPhys."},{"key":"2026090315412927100_cit92","first-page":"1","volume-title":"Annual reports in\ncomputational chemistry","author":"Dixon","year":"2012"},{"key":"2026090315412927100_cit93","doi-asserted-by":"publisher","first-page":"1079","DOI":"10.1007\/s00214-011-1079-5","article-title":"Chemical accuracy in ab initio thermochemistry\nand spectroscopy: current strategies and future challenges","volume":"131","author":"Peterson","year":"2012","journal-title":"Theor. Chem. Acc."},{"key":"2026090315412927100_cit94","doi-asserted-by":"publisher","first-page":"2381","DOI":"10.1080\/00268976.2012.684897","article-title":"Further benchmarks of a composite,\nconvergent, statistically calibrated coupled-cluster-based approach\nfor thermochemical and spectroscopic studies","volume":"110","author":"Feller","year":"2012","journal-title":"Mol. Phys."},{"key":"2026090315412927100_cit95","doi-asserted-by":"publisher","first-page":"3027","DOI":"10.1021\/acs.jpca.2c01007","article-title":"Ab initio composite approaches for heavy element energetics:\nIonization potentials for the actinide series of elements","volume":"126","author":"North","year":"2022","journal-title":"J. Phys. Chem. A"},{"key":"2026090315412927100_cit96","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.106.085121","article-title":"Relativistic\nself-consistent GW: Exact two-component formalism\nwith one-electron approximation for solids","volume":"106","author":"Yeh","year":"2022","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit97","doi-asserted-by":"publisher","first-page":"4579","DOI":"10.1021\/acs.jctc.4c00075","article-title":"Relativistic Fully\nSelf-Consistent\nGW for Molecules: Total Energies and Ionization Potentials","volume":"20","author":"Abraham","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit98","doi-asserted-by":"publisher","first-page":"216","DOI":"10.1039\/D4FD00043A","article-title":"Challenges with relativistic GW calculations\nin solids and molecules","volume":"254","author":"Harsha","year":"2024","journal-title":"Faraday Discuss."},{"key":"2026090315412927100_cit99","doi-asserted-by":"publisher","DOI":"10.1063\/1.2137315","article-title":"Quasirelativistic theory\nequivalent to fully relativistic theory","volume":"123","author":"Kutzelnigg","year":"2005","journal-title":"J.\nChem. Phys."},{"key":"2026090315412927100_cit100","doi-asserted-by":"publisher","DOI":"10.1063\/1.2710258","article-title":"Quasirelativistic\ntheory. II. Theory at matrix level","volume":"126","author":"Liu","year":"2007","journal-title":"J. Chem.\nPhys."},{"key":"2026090315412927100_cit101","doi-asserted-by":"publisher","DOI":"10.1063\/1.3159445","article-title":"Exact two-component\nHamiltonians revisited","volume":"131","author":"Liu","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit102","doi-asserted-by":"publisher","DOI":"10.1063\/1.3216471","article-title":"Exact two-component\nrelativistic theory for nuclear magnetic resonance parameters","volume":"131","author":"Sun","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit103","doi-asserted-by":"publisher","DOI":"10.1063\/1.3624397","article-title":"Analytic energy gradients for the\nspin-free exact two-component theory using an exact block diagonalization\nfor the one-electron Dirac Hamiltonian","volume":"135","author":"Cheng","year":"2011","journal-title":"J. Chem.\nPhys."},{"key":"2026090315412927100_cit104","doi-asserted-by":"publisher","first-page":"4858","DOI":"10.1103\/PhysRevB.62.4858","article-title":"Total energy\nfrom the Galitskii-Migdal\nformula using realistic spectral functions","volume":"62","author":"Holm","year":"2000","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit105","doi-asserted-by":"publisher","DOI":"10.1063\/1.4907596","article-title":"Correlation\nconsistent basis sets for actinides. I.\nThe Th and U atoms","volume":"142","author":"Peterson","year":"2015","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit106","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","article-title":"Gaussian basis\nsets for use in correlated\nmolecular calculations. I. The atoms boron through neon and hydrogen","volume":"90","author":"Dunning","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit107","doi-asserted-by":"publisher","DOI":"10.1063\/5.0006074","article-title":"Recent developments in the PySCF program package","volume":"153","author":"Sun","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit108","doi-asserted-by":"publisher","first-page":"27","DOI":"10.1006\/jmsp.1994.1055","article-title":"Laser Spectroscopy\nof UO: Characterization and Assignment of States in the 0- to 3-eV\nRange, with a Comparison to the Electronic Structure of ThO","volume":"164","author":"Kaledin","year":"1994","journal-title":"J. Mol. Spectrosc."},{"key":"2026090315412927100_cit109","doi-asserted-by":"publisher","DOI":"10.1063\/1.4935492","article-title":"Theoretical spectroscopy study of\nthe low-lying electronic states of UX and UX+, X = F and Cl","volume":"143","author":"Bross","year":"2015","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit110","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.101.035144","article-title":"Sparse sampling approach to efficient ab initio calculations\nat finite temperature","volume":"101","author":"Li","year":"2020","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit111","unstructured":"Green\/MBPT:\nMany-Body Perturbation Theory Code for Green\u2019s Functions. GitHub, https:\/\/github.com\/Green-Phys\/green-mbpt, Accessed August 17, 2026."},{"key":"2026090315412927100_cit112","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2024.109380","article-title":"Green\/WeakCoupling:\nImplementation of fully self-consistent finite-temperature\nmany-body perturbation theory for molecules and solids","volume":"306","author":"Iskakov","year":"2025","journal-title":"Comput. Phys. Commun."},{"key":"2026090315412927100_cit113","doi-asserted-by":"publisher","DOI":"10.1063\/5.0082586","article-title":"Iterative subspace\nalgorithms for finite-temperature solution of Dyson equation","volume":"156","author":"Pokhilko","year":"2022","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit114","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.90.085141","article-title":"First-principles description of charge\ntransfer in donor-acceptor compounds from self-consistent many-body\nperturbation theory","volume":"90","author":"Caruso","year":"2014","journal-title":"Phys. Rev. B"},{"key":"2026090315412927100_cit115","doi-asserted-by":"publisher","DOI":"10.1063\/5.0288359","article-title":"Homotopy continuation\nmethod for\nsolving Dyson equation fully self-consistently: Theory and application\nto NdNiO2","volume":"163","author":"Pokhilko","year":"2025","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit116","doi-asserted-by":"publisher","first-page":"7176","DOI":"10.1021\/ja035543y","article-title":"Accurate Ionization Potentials for\nUO and UO2: A Rigorous\nTest of Relativistic Quantum Chemistry Calculations","volume":"125","author":"Han","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"2026090315412927100_cit117","doi-asserted-by":"publisher","first-page":"5155","DOI":"10.1063\/1.1647531","article-title":"Electronic spectroscopy and ionization potential of\nUO 2 in the gas phase","volume":"120","author":"Han","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit118","doi-asserted-by":"publisher","DOI":"10.1063\/5.0309945","article-title":"Analytic G0W0 gradients based\non a double-similarity transformation\nequation-of-motion coupled-cluster treatment","volume":"164","author":"Kitsaras","year":"2026","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit119","doi-asserted-by":"publisher","first-page":"244302","DOI":"10.1063\/1.4904269","article-title":"High resolution\nphotoelectron imaging of UO- and UO2- and the low-lying electronic\nstates and vibrational frequencies of UO and UO2","volume":"141","author":"Czekner","year":"2014","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit120","doi-asserted-by":"publisher","first-page":"5665","DOI":"10.1021\/acs.jctc.5b00453","article-title":"GW100: Benchmarking\nG0W0 for Molecular Systems","volume":"11","author":"van Setten","year":"2015","journal-title":"J. Chem. Theory\nComput."},{"key":"2026090315412927100_cit121","doi-asserted-by":"publisher","first-page":"11932","DOI":"10.1021\/acs.jpclett.4c02845","article-title":"Anion Photoelectron\nSpectroscopy and Ab Initio Studies of the UF- Anion","volume":"15","author":"Tufekci","year":"2024","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090315412927100_cit122","doi-asserted-by":"publisher","first-page":"244310","DOI":"10.1063\/1.4972812","article-title":"Theoretical\nstudy of actinide monocarbides (ThC, UC, PuC, and AmC)","volume":"145","author":"Poga\u0301ny","year":"2016","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit123","doi-asserted-by":"publisher","first-page":"244313","DOI":"10.1063\/1.3602325","article-title":"Infrared spectra and quantum chemical\ncalculations\nof the uranium-carbon molecules UC, CUC, UCH, and U (CC) 2","volume":"134","author":"Wang","year":"2011","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit124","doi-asserted-by":"publisher","first-page":"2921","DOI":"10.1063\/1.433406","article-title":"The identification\nof UN in Ar matrices","volume":"65","author":"Green","year":"1976","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit125","doi-asserted-by":"publisher","first-page":"10799","DOI":"10.1021\/acs.jpclett.2c03150","article-title":"Electronic Configuration\nAssignments for UO from Electric Dipole Moment Measurements","volume":"13","author":"Han","year":"2022","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090315412927100_cit126","doi-asserted-by":"publisher","first-page":"2253","DOI":"10.1021\/jp5055827","article-title":"Reactions of laser-ablated\nU atoms with HF: infrared spectra and quantum chemical calculations\nof HUF, UH, and UF in noble gas solids","volume":"119","author":"Vent-Schmidt","year":"2015","journal-title":"J. Phys.\nChem. A"},{"key":"2026090315412927100_cit127","doi-asserted-by":"publisher","DOI":"10.1063\/5.0217762","article-title":"A new computational\nframework for spinor-based relativistic exact two-component calculations\nusing contracted basis functions","volume":"161","author":"Zhang","year":"2024","journal-title":"J. Chem. Phys."},{"key":"2026090315412927100_cit128","doi-asserted-by":"publisher","first-page":"8823","DOI":"10.1021\/acs.jctc.5c00965","article-title":"A Reduced\nCost Two-Component\nRelativistic Equation-of-Motion Coupled Cluster Method for Ionization\nPotential","volume":"21","author":"Chamoli","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"2026090315412927100_cit129","doi-asserted-by":"publisher","DOI":"10.1063\/5.0285320","article-title":"A new generation of effective core potentials: Selected lanthanides\nand heavy elements II","volume":"163","author":"Madany","year":"2025","journal-title":"J. Chem. Phys."}],"container-title":["The Journal of Physical\nChemistry Letters"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpclett.6c01775","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article-pdf\/17\/35\/9997\/67066107\/acs.jpclett.6c01775.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article-pdf\/17\/35\/9997\/67066107\/acs.jpclett.6c01775.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T19:41:34Z","timestamp":1788464494000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article\/17\/35\/9997\/5293757\/All-Electron-Relativistic-Fully-Self-Consistent-GW"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,22]]},"references-count":129,"journal-issue":{"issue":"35","published-online":{"date-parts":[[2026,8,22]]},"published-print":{"date-parts":[[2026,9,3]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpclett.6c01775","relation":{},"ISSN":["1948-7185"],"issn-type":[{"value":"1948-7185","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,22]]}}}