A computational investigation of orbital overlap versus energy degeneracy covalency in [UE2]2+ (E = O, S, Se, Te) complexes

James A. Platts and Robert J. Baker

Dalton Trans., 2020, 49, 1077
DOI: 10.1039/C9DT04484A

4f-Orbital mixing increases the magnetic susceptibility of Cp′3Eu

S. Olivia Gunther, Yusen Qiao, Patrick W. Smith, Sierra R. Ciccone, Alexander S. Ditter, Daniel N. Huh, Liane M. Moreau, David K. Shuh, Taoxiang Sun, Polly L. Arnold, Corwin H. Booth, Wibe A. de Jong, William J. Evans, Wayne W. Lukens and Stefan G. Minasian

Chem. Sci., 2024, 15, 12667
DOI: 10.1039/D4SC01300J

An experimental calorimetric and a DFT + U study of the thermodynamic properties of Cs4UO24WO5W2O8O2 and Cs4[UO27WO53O3]

Maxim I. Lelet, Maria L. Yakun'kova, Piotr M. Kowalski, Evgeny V. Suleimanov, Charles A. Geiger and Evgeny V. Alekseev

The Journal of Chemical Thermodynamics, 2019, 139, 105873
DOI: 10.1016/j.jct.2019.07.015

EURAD state-of-the-art report on the understanding of radionuclide retention and transport in clay and crystalline rocks

Norbert Maes, Sergey Churakov, Martin Glaus, Bart Baeyens, Rainer Dähn, Sylvain Grangeon, Laurent Charlet, Felix Brandt, Jenna Poonoosamy, Alwina Hoving, Vaclava Havlova, Cornelius Fischer, Ulrich Noseck, Susan Britz, Marja Siitari-Kauppi, Xiaodong Li, Otto Fabritius and Tiziana Missana

Front. Nucl. Eng., 2024, 3
DOI: 10.3389/fnuen.2024.1417827

Resonant inelastic X-ray scattering tools to count 5 f electrons of actinides and probe bond covalency

Bianca Schacherl, Michelangelo Tagliavini, Hanna Kaufmann-Heimeshoff, Jörg Göttlicher, Marinella Mazzanti, Karin Popa, Olaf Walter, Tim Pruessmann, Christian Vollmer, Aaron Beck, Ruwini S. K. Ekanayake, Jacob A. Branson, Thomas Neill, David Fellhauer, Cedric Reitz, Dieter Schild, Dominique Brager, Christopher Cahill, Cory Windorff, Thomas Sittel, Harry Ramanantoanina, Maurits W. Haverkort and Tonya Vitova

Nat Commun, 2025, 16
DOI: 10.1038/s41467-024-54574-7

Charge order, frustration relief, and spin-orbit coupling in U3O8

Rolando Saniz, Gianguido Baldinozzi, Ine Arts, Dirk Lamoen, Gregory Leinders and Marc Verwerft

Phys. Rev. Materials, 2023, 7
DOI: 10.1103/PhysRevMaterials.7.054410

Local Structure in U(IV) and U(V) Environments: The Case of U3O7

Gregory Leinders, René Bes, Kristina O. Kvashnina and Marc Verwerft

Inorg. Chem., 2020, 59, 4576
DOI: 10.1021/acs.inorgchem.9b03702

Advanced x-ray spectroscopy of actinide trichlorides

Sergei M. Butorin

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0062927

Modeling of Nuclear Waste Forms: State-of-the-Art and Perspectives

Piotr. M. Kowalski, Steve Lange, Guido Deissmann, Mengli Sun, Kristina O. Kvashnina, Robert Baker, Philip Kegler, Gabriel Murphy and Dirk Bosbach

MRS Advances, 2020, 5, 213
DOI: 10.1557/adv.2020.38

The +2 oxidation state of Cr incorporated into the crystal lattice of UO2

Mengli Sun, Joshua Stackhouse and Piotr M. Kowalski

Commun Mater, 2020, 1
DOI: 10.1038/s43246-020-0014-5

Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors

Piotr M. Kowalski, Zhengda He and Oskar Cheong

Front. Energy Res., 2021, 9
DOI: 10.3389/fenrg.2021.653542

Theoretical Assignment of Oxidation State of Uranium in Binary, Ternary, and Quaternary Tellurides

Shijun Qian, Ruizhi Qiu, Jun Tang, Jinfan Chen, Pengchuang Liu and Bingyun Ao

J. Phys. Chem. C, 2021, 125, 1029
DOI: 10.1021/acs.jpcc.0c09298

Fundamentals of energy storage from first principles simulations: Challenges and opportunities

Piotr M. Kowalski, Thomas Bornhake, Oskar Cheong, Noah Dohrmann, Andre Luiz Koch Liston, Shannon Kimberly Potts, Alison Shad, Rebekka Tesch and Yin-Ying Ting

Front. Energy Res., 2023, 10
DOI: 10.3389/fenrg.2022.1096190

Graphene oxide sheathed cobalt vanadate porous nanospheres for enhanced uranium extraction

Jianbo Xiong, Jiali Chen, Yu Han, Jianguo Ma, Shujuan Liu, Zhenzhen Xu, Xiaoting Liu, Xiaolan Tong and Jianqiang Luo

Journal of Solid State Chemistry, 2023, 322, 123972
DOI: 10.1016/j.jssc.2023.123972

Pyrochlore Compounds From Atomistic Simulations

Timothy Connor, Oskar Cheong, Thomas Bornhake, Alison C. Shad, Rebekka Tesch, Mengli Sun, Zhengda He, Andrey Bukayemsky, Victor L. Vinograd, Sarah C. Finkeldei and Piotr M. Kowalski

Front. Chem., 2021, 9
DOI: 10.3389/fchem.2021.733321

Monitoring the reduction of UO3 thin film by hydrogen atoms using valence-level spectroscopy: correlating the U5f1 signal to surface hydroxyls

G. El Jamal, T. Gouder, R. Eloirdi, M. Jonsson and H. Idriss

Front. Fuels, 2023, 1
DOI: 10.3389/ffuel.2023.1303890

Exploring the Change in Redox Reactivity of UO2 Induced by Exposure to Oxidants in HCO3– Solution

Junyi Li, Xianjie Liu and Mats Jonsson

Inorg. Chem., 2023, 62, 7413
DOI: 10.1021/acs.inorgchem.3c00682

Resonant inelastic X-ray scattering

Frank M. F. de Groot, Maurits W. Haverkort, Hebatalla Elnaggar, Amélie Juhin, Ke-Jin Zhou and Pieter Glatzel

Nat Rev Methods Primers, 2024, 4
DOI: 10.1038/s43586-024-00322-6

Pressure induced reduction in SrUO4 – A topotactic pathway to accessing extreme incompressibility

Gabriel L. Murphy, Zhaoming Zhang, Helen E. Maynard-Casely, Joshua Stackhouse, Piotr M. Kowalski, Thomas Vogt, Evgeny V. Alekseev and Brendan J. Kennedy

Acta Materialia, 2023, 243, 118508
DOI: 10.1016/j.actamat.2022.118508

Tilting and Distortion in Rutile-Related Mixed Metal Ternary Uranium Oxides: A Structural, Spectroscopic, and Theoretical Investigation

Gabriel L. Murphy, Zhaoming Zhang, Rebekka Tesch, Piotr M. Kowalski, Maxim Avdeev, Eugenia Y. Kuo, Daniel J. Gregg, Philip Kegler, Evgeny V. Alekseev and Brendan J. Kennedy

Inorg. Chem., 2021, 60, 2246
DOI: 10.1021/acs.inorgchem.0c03077

New theoretical insights into the actual oxidation states of uranium in the solid-state compounds

Bingyun Ao, Ruizhi Qiu, Jun Tang and Jinfan Chen

Journal of Nuclear Materials, 2021, 543, 152563
DOI: 10.1016/j.jnucmat.2020.152563

Utilizing High X-ray Energy Photon-In Photon-Out Spectroscopies and X-ray Scattering to Experimentally Assess the Emergence of Electronic and Atomic Structure of ZnS Nanorods

Lars Klemeyer, Tjark L. R. Gröne, Cecilia de Almeida Zito, Olga Vasylieva, Melike Gumus Akcaalan, Sani Y. Harouna-Mayer, Francesco Caddeo, Torben Steenbock, Sarah-Alexandra Hussak, Jagadesh Kopula Kesavan, Ann-Christin Dippel, Xiao Sun, Andrea Köppen, Viktoriia A. Saveleva, Surender Kumar, Gabriel Bester, Pieter Glatzel and Dorota Koziej

J. Am. Chem. Soc., 2024, 146, 33475
DOI: 10.1021/jacs.4c10257

Hubbard U parameters for transition metals from first principles

Rebekka Tesch and Piotr M. Kowalski

Phys. Rev. B, 2022, 105
DOI: 10.1103/PhysRevB.105.195153

The insufficiency of the charge transfer model for resonant XES in UF4

J. G. Tobin, S. W. Yu and D. Sokaras

MRS Advances, 2024, 9, 1117
DOI: 10.1557/s43580-024-00848-7

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
DOI: 10.1021/acs.inorgchem.5c01709

Charge Localization and Magnetic Correlations in the Refined Structure of U3O7

Gregory Leinders, Gianguido Baldinozzi, Clemens Ritter, Rolando Saniz, Ine Arts, Dirk Lamoen and Marc Verwerft

Inorg. Chem., 2021, 60, 10550
DOI: 10.1021/acs.inorgchem.1c01212

Electronic structure of americium sesquioxide probed by resonant inelastic x-ray scattering

S. M. Butorin and D. K. Shuh

Phys. Rev. B, 2023, 108
DOI: 10.1103/PhysRevB.108.195152

Atom-Resolved Chemical States in the Multivalent U-TM-O (TM: Ti, V, Cr, Mn, Fe, Ni, Nb, Mo, W) Ternary Oxides from First-Principles

Bingyun Ao

J. Phys. Chem. C, 2019, 123, 29609
DOI: 10.1021/acs.jpcc.9b09523

Chemical State of U in U–N–O Ternary System from First-Principles Calculations

Xin Wang, Rui-Zhi Qiu, Zhong Long, Lei Lu, Yin Hu, Ke-Zhao Liu and Peng-Cheng Zhang

J. Phys. Chem. C, 2019, 123, 17155
DOI: 10.1021/acs.jpcc.9b04288

Research for the Safe Management of Nuclear Waste at Forschungszentrum Jülich: Materials Chemistry and Solid Solution Aspects

Dirk Bosbach, Felix Brandt, Andrey Bukaemskiy, Guido Deissmann, Philip Kegler, Martina Klinkenberg, Piotr M. Kowalski, Giuseppe Modolo, Irmgard Niemeyer, Stefan Neumeier and Victor Vinograd

Adv Eng Mater, 2020, 22
DOI: 10.1002/adem.201901417

Refined DFT＋U method for computation of layered oxide cathode materials

Yin-Ying Ting and Piotr M. Kowalski

Electrochimica Acta, 2023, 443, 141912
DOI: 10.1016/j.electacta.2023.141912

Density Functional Theory Calculations of Nuclear Material Properties in the Creation of a Closed Fuel Cycle: A Short Review

Alexander Y. Galashev

Energy Mater Adv, 2025, 6
DOI: 10.34133/energymatadv.0179

X-ray Absorption Near-Edge Structure of the Actinide Dioxide Series (ThO2 – BkO2): A DFT + U Study

Jia-Li Chen and Nikolas Kaltsoyannis

J. Phys. Chem. C, 2025, 129, 10313
DOI: 10.1021/acs.jpcc.5c01663

Effect of annealing temperature on electronic band structural, optical constant, and band gap of uranium dioxide films

Haopeng Dong, Ruixue Wang, Dongxu Zhang, Tao Shi, Yuanfu Lou, Xiaoguo Fu, Yongqiang Zhong, Lei Lu, Bin Su, Liping Zhu and Wenwu Li

Materials Science and Engineering: B, 2023, 293, 116496
DOI: 10.1016/j.mseb.2023.116496