Sensing and extraction of hazardous metals by di-phosphonates of heterocycles: a combined experimental and theoretical study

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Bounding [AnO2]2+(An = U, Np) covalency by simulated O K-edge and An M-edge X-ray absorption near-edge spectroscopy

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Phys. Chem. Chem. Phys., 2023, 25, 23753
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Synthesis, chloride-ion diffusion mechanisms, and anisotropic sintering of 2D layered erbium oxychloride nanoplatelets

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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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J. Chem. Theory Comput., 2023, 19, 6933
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Potential Energy Curves of Core-Excited States of the U M5 Absorption Edge Manifold of UO22+

Robert Polly and Paul Bagus

Inorg. Chem., 2026, 65, 4925
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Quantifying Covalency and Environmental Effects in RASSCF-Simulated O K-Edge XANES of Uranyl

Kurtis Stanistreet-Welsh and Andrew Kerridge

Inorg. Chem., 2024, 63, 15115
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Bonding and Interactions in UO22+ for Ground and Core Excited States: Extracting Chemistry from Molecular Orbital Calculations

Paul S. Bagus, Connie J. Nelin, Bianca Schacherl, Tonya Vitova and Robert Polly

J. Phys. Chem. A, 2024, 128, 8024
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Actinide 5f Occupations: The Case of PuO2

Ashima Bajaj, Harry Ramanantoanina, Bianca Schacherl, Sven Schenk, Tim Pruessmann, Agost Tasi, David Fellhauer, Alaina Humiston, Jeff Terry, Xiaoyu Wang, Eva Zurek, Tonya Vitova, Paul S. Bagus and Jochen Autschbach

Inorg. Chem., 2025, 64, 12297
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Revealing the Role of Ancillary Ligands in Modulating Bonding, Redox Properties, and Electronic Absorption Spectra of Uranium(IV) Metallocene Complexes

Ke-Xin Xu, Lin-Jia Chen, Ru-Yu Zhu and Jing Su

Inorg. Chem., 2025, 64, 16005
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Atomic Orbital Energy Matching vs Overlap in Actinide-Ligand Dative Bonding

Asmita Sen, Augustine Obeng, Kurtis Stanistreet-Welsh and Jochen Autschbach

Inorg. Chem., 2025, 64, 23787
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On the origin of low-valent uranium oxidation state

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Nat Commun, 2024, 15
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Synthesis and Characterization of a Bridging Cerium(IV) Nitride Complex

Henry H. Wilson, Xiaojuan Yu, Thibault Cheisson, Patrick W. Smith, Pragati Pandey, Patrick J. Carroll, Stefan G. Minasian, Jochen Autschbach and Eric J. Schelter

J. Am. Chem. Soc., 2023, 145, 781
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The Role of Halides in the Bonding and Electronic Structure of Actinyl(VI) Halides─Energy Match Driven Stability

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Oxygen vacancy clusters in bulk cerium oxide and the impact of gold atoms

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Electronic Structure, Covalency, and Magnetic Anisotropy in [AnCp3] (where An = Th‐Cf) Complexes: Insights from First Principle Calculations

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Chemistry An Asian Journal, 2025, 20
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On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac – Cm): A DMRG‐CASSCF study

Jun‐Bo Lu, Xue‐Lian Jiang, Jia‐Qi Wang, Han‐Shi Hu, W. H. Eugen Schwarz and Jun Li

J Comput Chem, 2023, 44, 190
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Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

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Tuning the Electronic Properties of Tetravalent Cerium Complexes via Ligand Derivatization

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Understanding covalency in molecular f-block compounds from the synergy of spectroscopy and quantum chemistry

Nikolas Kaltsoyannis and Andrew Kerridge

Nat Rev Chem, 2024, 8, 701
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Synthesis and characterization of hexagonal ceria-BTC microrods for methanol decomposition

Jamshid Hussain, Kuen-Song Lin, Sujan Chowdhury and Abrar Hussain

Journal of the Taiwan Institute of Chemical Engineers, 2024, 159, 105486
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Core-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry

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Frontiers of Synchrotron Methods for Actinide Science

Damien Prieur, Lucia Amidani, Elena F. Bazarkina, Christoph Hennig, Eleanor Lawrence Bright, Andre Rossberg, Clara L. Silva and Kristina O. Kvashnina

Chemistry Methods, 2025, 5
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Interpreting the Cu–O2 Antibonding Nature in Two Cu–O2 Complexes from Cu L-Edge X-ray Absorption Spectra

Sheng-Yu Wang, Jun-Rong Zhang, Meiyuan Guo and Weijie Hua

Inorg. Chem., 2023, 62, 17115
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Contemporary Assessment of Energy Degeneracy in Orbital Mixing with Tetravalent f-Block Compounds

Felipe A. Pereiro, Shane S. Galley, Jessica A. Jackson and Jenifer C. Shafer

Inorg. Chem., 2024, 63, 9687
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Core Excitations of Uranyl in Cs2UO2Cl4 from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations

Wilken Aldair Misael and André Severo Pereira Gomes

Inorg. Chem., 2023, 62, 11589
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The Counterintuitive Relationship between Orbital Energy, Orbital Overlap, and Bond Covalency in CeF62– and CeCl62–

Jacob A. Branson, Patrick W. Smith, Dumitru-Claudiu Sergentu, Dominic R. Russo, Himanshu Gupta, Corwin H. Booth, John Arnold, Eric J. Schelter, Jochen Autschbach and Stefan G. Minasian

J. Am. Chem. Soc., 2024, 146, 25640
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