Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials von Middlemiss, Derek S, Ilott, Andrew J, Clément, Raphaële J, Strobridge, Fiona C, Grey, Clare P

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Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations von Clément, Raphaële J, Pell, Andrew J, Middlemiss, Derek S, Strobridge, Fiona C, Miller, Joel K, Whittingham, M. Stanley, Emsley, Lyndon, Grey, Clare P, Pintacuda, Guido

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Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2 von Seymour, Ieuan D, Chakraborty, Sudip, Middlemiss, Derek S, Wales, David J, Grey, Clare P

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Identifying the Structure of the Intermediate, Li2/3CoPO4, Formed during Electrochemical Cycling of LiCoPO4 von Strobridge, Fiona C, Clément, Raphaële J, Leskes, Michal, Middlemiss, Derek S, Borkiewicz, Olaf J, Wiaderek, Kamila M, Chapman, Karena W, Chupas, Peter J, Grey, Clare P

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Temperature- and Pressure-Induced Proton Transfer in the 1:1 Adduct Formed between Squaric Acid and 4,4′-Bipyridine von Martins, David M. S, Middlemiss, Derek S, Pulham, Colin R, Wilson, Chick C, Weller, Mark T, Henry, Paul F, Shankland, Norman, Shankland, Kenneth, Marshall, William G, Ibberson, Richard M, Knight, Kevin, Moggach, Stephen, Brunelli, Michela, Morrison, Carole A

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Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17O NMR and DFT Calculations von Seymour, Ieuan D, Middlemiss, Derek S, Halat, David M, Trease, Nicole M, Pell, Andrew J, Grey, Clare P

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Investigation of Surface Structures by Powder Diffraction: A Differential Pair Distribution Function Study on Arsenate Sorption on Ferrihydrite von Harrington, Richard, Hausner, Douglas B, Bhandari, Narayan, Strongin, Daniel R, Chapman, Karena W, Chupas, Peter J, Middlemiss, Derek S, Grey, Clare P, Parise, John B

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Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via (17)O NMR and DFT Calculations von Seymour, Ieuan D, Middlemiss, Derek S, Halat, David M, Trease, Nicole M, Pell, Andrew J, Grey, Clare P

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Insights into the Nature and Evolution upon Electrochemical Cycling of Planar Defects in the β‑NaMnO2 Na-Ion Battery Cathode: An NMR and First-Principles Density Functional Theory... von Clément, Raphaële J, Middlemiss, Derek S, Seymour, Ieuan D, Ilott, Andrew J, Grey, Clare P

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Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system von Durlak, Piotr, Morrison, Carole A., Middlemiss, Derek S., Latajka, Zdzislaw

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Linking local environments and hyperfine shifts: a combined experimental and theoretical (31)P and (7)Li solid-state NMR study of paramagnetic Fe(III) phosphates von Kim, Jongsik, Middlemiss, Derek S, Chernova, Natasha A, Zhu, Ben Y X, Masquelier, Christian, Grey, Clare P

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Structural Modulation in the High Capacity Battery Cathode Material LiFeBO3 von Janssen, Yuri, Middlemiss, Derek S, Bo, Shou-Hang, Grey, Clare P, Khalifah, Peter G

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Probing Oxide-Ion Mobility in the Mixed Ionic-Electronic Conductor La2NiO4+δ by Solid-State (17)O MAS NMR Spectroscopy von Halat, David M, Dervişoğlu, Rıza, Kim, Gunwoo, Dunstan, Matthew T, Blanc, Frédéric, Middlemiss, Derek S, Grey, Clare P

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First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)₆] Prussian blue analogue von Middlemiss, Derek S, Deeth, Robert J

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Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO3 Perovskite by NMR Spectroscopy and First Principles Calculations: Implications for Proton Mob... von Buannic, Lucienne, Blanc, Frédéric, Middlemiss, Derek S, Grey, Clare P

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Isotopomeric polymorphism in a “doubly-polymorphic” multi-component molecular crystal von Schmidtmann, Marc, Middlemiss, Derek S., Wilson, Chick C.

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Defects in Doped LaGaO3 Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics von Blanc, Frédéric, Middlemiss, Derek S, Gan, Zhehong, Grey, Clare P

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Density Functional Theory Study of Ferrihydrite and Related Fe-Oxyhydroxides von Pinney, Nathan, Kubicki, James D, Middlemiss, Derek S, Grey, Clare P, Morgan, Dane

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New Insights into the Crystal and Electronic Structures of Li1+xV1-xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations von Pourpoint, Frédérique, Hua, Xiao, Middlemiss, Derek S, Adamson, Paul, Wang, Da, Bruce, Peter G, Grey, Clare P

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Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFexCo1-xPO4 von Strobridge, Fiona C, Middlemiss, Derek S, Pell, Andrew J., Leskes, Michal, Clement, Raphaele J., Pourpoint, Frédérique, Lu, Zhouguang, Hanna, John V, Pintacuda, Guido, Emsley, Lyndon, Samoson, Ago, Grey, Clare P.

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