| The performance of hybrid density functionals in solid state chemistry N Kaltsoyannis, JE McGrady, F Corà, M Alfredsson, G Mallia, ... Principles and Applications of Density Functional Theory in Inorganic …, 2004 | 321* | 2004 |
| Spin-transfer pathways in paramagnetic lithium transition-metal phosphates from combined broadband isotropic solid-state MAS NMR spectroscopy and DFT calculations RJ Clément, AJ Pell, DS Middlemiss, FC Strobridge, JK Miller, ... Journal of the American Chemical Society 134 (41), 17178-17185, 2012 | 162 | 2012 |
| Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoretical 31P and 7Li Solid-State NMR Study of Paramagnetic Fe(III) Phosphates J Kim, DS Middlemiss, NA Chernova, BYX Zhu, C Masquelier, CP Grey Journal of the American Chemical Society 132 (47), 16825-16840, 2010 | 160 | 2010 |
| Density functional theory-based bond pathway decompositions of hyperfine shifts: equipping solid-state NMR to characterize atomic environments in paramagnetic materials DS Middlemiss, AJ Ilott, RJ Clement, FC Strobridge, CP Grey Chemistry of Materials 25 (9), 1723-1734, 2013 | 129 | 2013 |
| Direct evidence for high Na+ mobility and high voltage structural processes in P2-Na x [Li y Ni z Mn 1− y− z] O 2 (x, y, z≤ 1) cathodes from solid-state NMR and DFT calculations RJ Clément, J Xu, DS Middlemiss, J Alvarado, C Ma, YS Meng, CP Grey Journal of Materials Chemistry A 5 (8), 4129-4143, 2017 | 120 | 2017 |
| Density functional theory study of ferrihydrite and related Fe-oxyhydroxides N Pinney, JD Kubicki, DS Middlemiss, CP Grey, D Morgan Chemistry of Materials 21 (24), 5727-5742, 2009 | 107 | 2009 |
| Temperature-and pressure-induced proton transfer in the 1: 1 adduct formed between squaric acid and 4, 4′-bipyridine DMS Martins, DS Middlemiss, CR Pulham, CC Wilson, MT Weller, ... Journal of the American Chemical Society 131 (11), 3884-3893, 2009 | 98 | 2009 |
| Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17O NMR and DFT Calculations ID Seymour, DS Middlemiss, DM Halat, NM Trease, AJ Pell, CP Grey Journal of the American Chemical Society 138 (30), 9405-9408, 2016 | 93 | 2016 |
| Importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of β-MnO 2 from DFT+ U DA Tompsett, DS Middlemiss, MS Islam Physical Review B 86 (20), 205126, 2012 | 85 | 2012 |
| Investigation of surface structures by powder diffraction: a differential pair distribution function study on arsenate sorption on ferrihydrite R Harrington, DB Hausner, N Bhandari, DR Strongin, KW Chapman, ... Inorganic Chemistry 49 (1), 325-330, 2010 | 81 | 2010 |
| 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 … RJ Clément, DS Middlemiss, ID Seymour, AJ Ilott, CP Grey Chemistry of Materials 28 (22), 8228-8239, 2016 | 71 | 2016 |
| Structural Modulation in the High Capacity Battery Cathode Material LiFeBO3 Y Janssen, DS Middlemiss, SH Bo, CP Grey, PG Khalifah Journal of the American Chemical Society 134 (30), 12516-12527, 2012 | 71 | 2012 |
| Identifying the Structure of the Intermediate, Li2/3CoPO4, Formed during Electrochemical Cycling of LiCoPO4 FC Strobridge, RJ Clement, M Leskes, DS Middlemiss, OJ Borkiewicz, ... Chemistry of materials 26 (21), 6193-6205, 2014 | 67 | 2014 |
| Experimental and theoretical charge density study of polymorphic isonicotinamide− oxalic acid molecular complexes with strong O··· H··· N Hydrogen Bonds M Schmidtmann, LJ Farrugia, DS Middlemiss, MJ Gutmann, GJ McIntyre, ... The Journal of Physical Chemistry A 113 (50), 13985-13997, 2009 | 65 | 2009 |
| IR Near-Field Spectroscopy and Imaging of Single LixFePO4 Microcrystals IT Lucas, AS McLeod, JS Syzdek, DS Middlemiss, CP Grey, DN Basov, ... Nano letters 15 (1), 1-7, 2015 | 64 | 2015 |
| Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFe x Co 1− x PO 4 FC Strobridge, DS Middlemiss, AJ Pell, M Leskes, RJ Clément, ... Journal of Materials Chemistry A 2 (30), 11948-11957, 2014 | 61 | 2014 |
| Solid-state NMR calculations for metal oxides and gallates: Shielding and quadrupolar parameters for perovskites and related phases DS Middlemiss, F Blanc, CJ Pickard, CP Grey Journal of Magnetic Resonance 204 (1), 1-10, 2010 | 56 | 2010 |
| Defects in Doped LaGaO3 Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics F Blanc, DS Middlemiss, Z Gan, CP Grey Journal of the American Chemical Society 133 (44), 17662-17672, 2011 | 54 | 2011 |
| A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu (II) complexes containing weakly coordinated anions LJ Farrugia, DS Middlemiss, R Sillanpaa, P Seppala The Journal of Physical Chemistry A 112 (38), 9050-9067, 2008 | 54 | 2008 |
| Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO3 Perovskite by NMR Spectroscopy and First Principles Calculations … L Buannic, F Blanc, DS Middlemiss, CP Grey Journal of the American Chemical Society 134 (35), 14483-14498, 2012 | 51 | 2012 |
Clare P. GreyYusuf Hamied Department of Chemistry, University of CambridgeVerified email at cam.ac.uk
