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RESEARCH PAPER · Journal of Applied Crystallography · 2023

Van Vleck analysis of angularly distorted octahedra using VanVleckCalculator

Liam A. V. Nagle‐Cocco, Siân E. Dutton

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Van Vleck analysis of angularly distorted octahedra using VanVleckCalculatorOriginalJahn-Teller distortions and phase transitions in LiNiO2: Insights from ab initio molecular dynamics and variable-temperature X-ray diffraction4Jahn–Teller Distortions and Phase Transitions in LiNiO 2 : Insights from Ab Initio Molecular Dynamics and Variable-Temperature X-ray Diffraction58Mitigating Sodium Ordering for Enhanced Solid Solution Behavior in Layered NaNiO 2 Cathodes30Mitigating Sodium Ordering for Enhanced Solid Solution Behavior in Layered NaNiO2 Cathodes7Spin‐Glass States Generated in a van der Waals Magnet by Alkali‐Ion Intercalation20Displacive Jahn–Teller Transition in NaNiO223A thermally stable Ce3+ activated green phosphor for illuminating and temperature sensing application10Atomistic Insights into Solid-State Phase Transition Mechanisms of P2-Type Layered Mn Oxides for High-Energy Na-Ion Battery Cathodes38A comprehensive study of lanthanum aluminate nanoparticles prepared by the pechini method: from structure to function11Structural Elucidation of Na 2/3 NiO 2 , a Dynamically Stabilized Cathode Phase with Nickel Charge and Sodium Vacancy Ordering9Dome-like pressure-temperature phase diagram of the cooperative Jahn–Teller distortion in NaNiO22Average and Local Structure of La 1– x Sr x Fe 1– y Mn y O 3−δ Chemical Looping Oxygen Carrier Materials6Insight into the mechanisms of phase transitions in imidazolium lead bromides with varying dimensionality: A comparative vibrational study2Pressure-induced orbital reordering in Na 2 CuF 42Signatures of orbital order and disorder in fluoroperovskites with t 2 g electronic degeneracies1Temperature induced structural distortion and their effect on the physical properties of La0.6Sr0.4Mn0.8Co0.2O3 nanoparticles12ACrF3 Jahn–Teller-Distorted Fluoroperovskites: Expanding to RbCrF3 and CsCrF30First-principles modeling of structural and RedOx processes in high-voltage Mn-based cathodes for sodium-ion batteries1Understanding the Thermodynamic Role of Cation Substitution in P2-Na 0.67 Mn 0.8 M 0.2 O 2 Cathodes via Atomistic Calculations0Structural Phase Transitions and Magnetic Characterization of Ba 2 GdNbO 6 for Low-Temperature Magnetocaloric Refrigeration5First-principles investigation of the insulator–metal transition in layered NaNiO 2 : coupled electronic and lattice effects0Hybridization–exchange interplay governs defect tolerance in halide perovskites0Sol-gel derived monoclinic@hexagonal tungsten oxide nanocomposite for optoelectronic and smart windows applications5Machine learning the order–disorder Jahn–Teller transition in LaMnO30Evolution of Charge and Orbital Ordering, and Cation Vacancy Ordering During Electrochemical Desodiation of Na x NiO 21Diaminoguanidine based manganese(II) complex and its multifaceted bioactivity evaluation0Mixed Nd4+/3+ and Cluster Magnetism in Hexagonal Perovskite 12R-Ba4NdMn3O12−γ0Polymer Electrolyte–Cathode Surface Bonding Suppresses Oxygen Evolution and Cation Mixing in Ni‐Rich Layered Oxides for Lithium Batteries0Revisiting Jahn-Teller transitions in correlated oxides with Monte Carlo modeling0Incommensurate Structural and Magnetic Modulations in Potassium-Rich Cryptomelane, K x Mn8O16 ( x ≈ 1.45)0Why halide perovskites tolerate non-magnetic 3d metal defects: A first-principles study0

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  1. Jahn-Teller distortions and phase transitions in LiNiO2: Insights from ab initio molecular dynamics and variable-temperature X-ray diffraction

    ChemRxiv · 2023-12-13

    Annalena R. Genreith‐Schriever, Alexandra Alexiu, George Searle Phillips, Chloe Simone Coates, Liam A. V. Nagle‐Cocco, Joshua D. Bocarsly, Farheen Nasir Sayed, Siân E. Dutton, Clare P. Grey

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  2. Jahn–Teller Distortions and Phase Transitions in LiNiO 2 : Insights from Ab Initio Molecular Dynamics and Variable-Temperature X-ray Diffraction

    Chemistry of Materials · 2024-02-20

    Annalena R. Genreith‐Schriever, Alexandra Alexiu, George Searle Phillips, Chloe Simone Coates, Liam A. V. Nagle‐Cocco, Joshua D. Bocarsly, Farheen Nasir Sayed, Siân E. Dutton, Clare P. Grey

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  3. Mitigating Sodium Ordering for Enhanced Solid Solution Behavior in Layered NaNiO 2 Cathodes

    Angewandte Chemie International Edition · 2024-04-16

    K. Sada, Steven Kmiec, Arumugam Manthiram

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  4. Mitigating Sodium Ordering for Enhanced Solid Solution Behavior in Layered NaNiO2 Cathodes

    Angewandte Chemie · 2024-04-16

    K. Sada, Steven Kmiec, Arumugam Manthiram

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  5. Spin‐Glass States Generated in a van der Waals Magnet by Alkali‐Ion Intercalation

    Advanced Materials · 2024-07-22

    Safe Khan, Eva S. Y. Aw, Liam A. V. Nagle‐Cocco, A. Sud, Sukanya Ghosh, Mohammed K. Bin Subhan, Zekun Xue, C. W. F. Freeman, Dimitrios Sagkovits, Araceli Gutiérrez‐Llorente, Ivan Verzhbitskiy, Daan M. Arroo, Christoph W. Zollitsch, Goki Eda, Elton J. G. Santos, Siân E. Dutton, S. T. Bramwell, Christopher A. Howard, H. Kurebayashi

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  6. Displacive Jahn–Teller Transition in NaNiO2

    Journal of the American Chemical Society · 2024-10-14

    Liam A. V. Nagle‐Cocco, Annalena R. Genreith‐Schriever, James Mark Alexander Steele, Camilla Tacconis, Joshua D. Bocarsly, Olivier Mathon, Jöerg C. Neuefeind, Jue Liu, Christopher A. O’Keefe, Andrew L. Goodwin, Clare P. Grey, John S. O. Evans, Siân E. Dutton

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  7. A thermally stable Ce3+ activated green phosphor for illuminating and temperature sensing application

    Journal of Molecular Structure · 2025-01-29

    Wei Lv, Yan Na Gao, Qingguang Zeng, Xinxin Han, Tao Hu

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  8. Atomistic Insights into Solid-State Phase Transition Mechanisms of P2-Type Layered Mn Oxides for High-Energy Na-Ion Battery Cathodes

    ACS Energy Letters · 2025-02-06

    Aniello Langella, Arianna Massaro, Ana Belen Muñoz-García, Michele Pavone

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  9. A comprehensive study of lanthanum aluminate nanoparticles prepared by the pechini method: from structure to function

    Journal of Materials Science Materials in Electronics · 2025-03-01

    Hany M. Abd El‐Lateef, Abdalrahman M. Rayan, A. A. Azab, Mahrous R. Ahmed, Mohamed Asran Hassan

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  10. Structural Elucidation of Na 2/3 NiO 2 , a Dynamically Stabilized Cathode Phase with Nickel Charge and Sodium Vacancy Ordering

    Chemistry of Materials · 2025-03-24

    James M. A. Steele, Annalena R. Genreith‐Schriever, Joshua D. Bocarsly, Liam A. V. Nagle‐Cocco, Farheen Nasir Sayed, Marie Juramy, Christopher A. O’Keefe, Fabio Orlandi, Pascal Manuel, Siân E. Dutton, Clare P. Grey

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  11. Dome-like pressure-temperature phase diagram of the cooperative Jahn–Teller distortion in NaNiO2

    Journal of Physics Condensed Matter · 2025-04-09

    Liam A. V. Nagle‐Cocco, James Mark Alexander Steele, Shiyu Deng, Xiaotian Zhang, Dominik Daisenberger, Annalena R. Genreith‐Schriever, S. S. Saxena, Clare P. Grey, Siân E. Dutton

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  12. Average and Local Structure of La 1– x Sr x Fe 1– y Mn y O 3−δ Chemical Looping Oxygen Carrier Materials

    Chemistry of Materials · 2025-05-02

    Daniel M. Telford, Wenting Hu, Ian S. Metcalfe, Martin O. Jones, Paul F. Henry, John S. O. Evans

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  13. Insight into the mechanisms of phase transitions in imidazolium lead bromides with varying dimensionality: A comparative vibrational study

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2025-05-15

    Szymon Smółka, E. Kucharska, Maciej Ptak

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  14. Pressure-induced orbital reordering in Na 2 CuF 4

    Physical review. B./Physical review. B · 2025-06-24

    Craig I. Hiley, Catriona A. Crawford, Craig L. Bull, Nicholas P. Funnell, Urmimala Dey, Nicholas C. Bristowe, Richard I. Walton, Mark S. Senn

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  15. Signatures of orbital order and disorder in fluoroperovskites with t 2 g electronic degeneracies

    Physical review. B./Physical review. B · 2025-07-01

    C. A. Crawford, C. I. Hiley, J. Gainza, C. Ritter, Richard I. Walton, M. S. Senn

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  16. Temperature induced structural distortion and their effect on the physical properties of La0.6Sr0.4Mn0.8Co0.2O3 nanoparticles

    Scientific Reports · 2025-08-12

    Madeha Ahmed Awad, Abdalrahman M. Rayan, I.A. Abdel-Latif, Mahrous R. Ahmed

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  17. ACrF3 Jahn–Teller-Distorted Fluoroperovskites: Expanding to RbCrF3 and CsCrF3

    Inorganic Chemistry · 2025-09-04

    Øystein S. Fjellvåg, Heesoo Park, Fabien Veillon, Jike Lyu, Marisa Medarde, Salah B. Amedi, Fabian L. M. Bernal, Helmer Fjellvåg, Bjørn C. Hauback, Bruno Gonano

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  18. First-principles modeling of structural and RedOx processes in high-voltage Mn-based cathodes for sodium-ion batteries

    Pure and Applied Chemistry · 2025-10-16

    Aniello Langella, Arianna Massaro, Francesca Fasulo, Ana Belen Muñoz-García, Michele Pavone

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  19. Understanding the Thermodynamic Role of Cation Substitution in P2-Na 0.67 Mn 0.8 M 0.2 O 2 Cathodes via Atomistic Calculations

    Chemistry of Materials · 2025-10-16

    Shisheng Wang, Ruishan Zhang, Yanzhao Niu, Feng Ming Pan, Wei Deng, Bingkai Zhang

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  20. Structural Phase Transitions and Magnetic Characterization of Ba 2 GdNbO 6 for Low-Temperature Magnetocaloric Refrigeration

    Chemistry of Materials · 2025-10-27

    Fiamma Berardi, Liam A. V. Nagle‐Cocco, James Mark Alexander Steele, Xiaotian Zhang, Cheng Liu, Henry E. Fischer, Siân E. Dutton

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  21. First-principles investigation of the insulator–metal transition in layered NaNiO 2 : coupled electronic and lattice effects

    Physical Chemistry Chemical Physics · 2026-01-01

    Xiaohong Chu, Zhenyi Jiang, Ping Guo, Jiming Zheng, Xiaodong Zhang

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  22. Hybridization–exchange interplay governs defect tolerance in halide perovskites

    RSC Advances · 2026-01-01

    Misbah Shaheen, Sheharyar Pervez

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  23. Sol-gel derived monoclinic@hexagonal tungsten oxide nanocomposite for optoelectronic and smart windows applications

    Applied Physics A · 2026-03-11

    Mahrous R. Ahmed, Naglaa AbdelAll, Ghada Ahmed Khouqeer, Abdalrahman M. Rayan

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  24. Machine learning the order–disorder Jahn–Teller transition in LaMnO3

    The Journal of Chemical Physics · 2026-05-04

    Lorenzo Celiberti, Alexander Ehrentraut, Luca Leoni, Cesare Franchini

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  25. Evolution of Charge and Orbital Ordering, and Cation Vacancy Ordering During Electrochemical Desodiation of Na x NiO 2

    Journal of the American Chemical Society · 2026-05-20

    James M. A. Steele, Joshua D. Bocarsly, Liam A. V. Nagle‐Cocco, George S. Phillips, Farheen Nasir Sayed, Giulio Isacco Lampronti, Fabio Orlandi, Pascal Manuel, Iuliia Mikulska, Clare P. Grey, Siân E. Dutton

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  26. Diaminoguanidine based manganese(II) complex and its multifaceted bioactivity evaluation

    Journal of Molecular Structure · 2026-06-24

    M.J. Krishnapriya, P. K. Sudhadevi Antharjanam, E. Manoj

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  27. Mixed Nd4+/3+ and Cluster Magnetism in Hexagonal Perovskite 12R-Ba4NdMn3O12−γ

    Journal of the American Chemical Society · 2026-07-24

    Liam A. V. Nagle‐Cocco, Madeline G. Port, James Eujin Park, Dennis L. Nordlund, Oliver Mueller, Stephan Lany, Anna A. Berseneva, Alicia Maria Manjón-Sanz, Danielle R. Yahne, Mathias Ameer Kiefer, Yuntian Li, Benito A. Gonzalez, Eric N. Coker, Andrea Ambrosini, Ryan A. Klein, Rebecca W. Smaha, Nicholas A. Strange

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  28. Polymer Electrolyte–Cathode Surface Bonding Suppresses Oxygen Evolution and Cation Mixing in Ni‐Rich Layered Oxides for Lithium Batteries

    Small · 2026-07-27

    Liang‐Ting Wu, Daniel Brandell, Bing‐Joe Hwang, Jyh‐Chiang Jiang

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  29. Revisiting Jahn-Teller transitions in correlated oxides with Monte Carlo modeling

    Physical review. B./Physical review. B · 2026-08-18

    Liam A. V. Nagle‐Cocco, Andrew L. Goodwin, Clare P. Grey, Siân E. Dutton

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  30. Incommensurate Structural and Magnetic Modulations in Potassium-Rich Cryptomelane, K x Mn8O16 ( x ≈ 1.45)

    Chemistry of Materials · 2026-10-06

    Liam A. V. Nagle‐Cocco, Joshua D. Bocarsly, K. Sada, Nicola D. Kelly, Mathias Ameer Kiefer, Emmanuelle Suard, Sarah J. Day, Cheng Liu, Clare P. Grey, Prabeer Barpanda, C. Ritter, Siân E. Dutton

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  31. Why halide perovskites tolerate non-magnetic 3d metal defects: A first-principles study

    Computational Condensed Matter · 2026-10-07

    Misbah Shaheen, Sheharyar Pervez

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